Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2101841
Preview
| Coordinates | 2101841.cif |
|---|---|
| Structure factors | 2101841.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C20 H18 O3 |
|---|---|
| Calculated formula | C20 H18 O3 |
| SMILES | Oc1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1 |
| Title of publication | Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3) |
| Authors of publication | Ferguson, George |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 3 |
| Pages of publication | 534 - 543 |
| a | 7.9781 ± 0.001 Å |
| b | 18.558 ± 0.003 Å |
| c | 11.1995 ± 0.0013 Å |
| α | 90° |
| β | 101.668 ± 0.009° |
| γ | 90° |
| Cell volume | 1623.9 ± 0.4 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections | 0.0917 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Goodness-of-fit parameter for all reflections | 0.968 |
| Goodness-of-fit parameter for significantly intense reflections | 1.136 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2101841.cif 2101841.hkl |
| 180878 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/18. |
2101841.cif 2101841.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2101841.cif 2101841.hkl |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2101841.cif 2101841.hkl |
| 132129 | 2015-02-20 | cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ | awk '{print $1}' \ | codid2file \ | xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. | insert\ name\ here | name\ here | Insert\ the\ systematic\ name\ here | systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms' |
2101841.cif 2101841.hkl |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
2101841.cif 2101841.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2101841.cif 2101841.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2101841.cif 2101841.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2101841.cif 2101841.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2101841.cif 2101841.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2101841.cif 2101841.hkl |
| 26025 | 2011-09-16 | hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data. |
2101841.cif 2101841.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2101841.cif |
| 1153 | 2010-05-06 | cif/2/ Correcting 85 non-numeric journal issue values (consulted the original publication bibliographies in Acta Cryst. B and C). Perl multi-file replacement was used for this fix: cat manual-checks/non-numeric-journal-issue.lst \ | awk '{print substr($0,0,1)"/"$0".cif"}' \ | xargs perl -i -pe 's/(_journal_issue\s+)APR[0-9]{2}/${1}2/' Other months were replaced by manually adjusting the above expression and rerunning. All files but one come from Acta Cryst. B; the single Acta Cryst. C entry was fixed manually. |
2101841.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2101841.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2101841.cif |
| 846 | 2009-11-14 | cif/ Fixing _journal_volume values that had series letters prepended to them. Now the series letters are appended to the _journal_name_full, if needed, and the _journal_volume is purely numeric. To mimimise textual changes to CIFs this was done in several stages. First of all, a list of _journal_volume was compiled from the COD CIF collection: bash -xc 'find ? -name \*.cif \ | xargs cif_values \ --file \ --tag _journal_volume' \ >& cod-journal-volumes-`-date`.log & giving us a cod-journal-volumes-2009.11.13.log file (committed for reference as well). Then a list of volume names with letters was extracted and most of them transformed automatically into a correct form: awk '$3~/^[A-Z][0-9]/' cod-journal-volumes-2009.11.13.log \ | awk '{print $1}' \ | xargs -n1 -iI \ bash -c 'echo === I ===;\ awk "/^#/,/^data_/{print}/^data_/{exit}" I > tmp-$$; \ cif_adjust_journal_name_volume I \ | grep -E "_journal_name_full|_journal_volume" >> tmp-$$; \ awk "/^data_/,/\$eof/" I \ | grep -vE "^(data_|_journal_name_full|_journal_volume)" >> tmp-$$;\ mv -v tmp-$$ I' Note that this procedure assumes that all tags are at the beginning of the line, each value follows its tag on the same line, and there is only one tag per line. This procedure is not suitable for general CIFs, but fortunately, only very few CIFs in COD do not conform these rules. After the automatic conversion, a syntax check was run: svn st ? \ | awk '{print $NF}' \ | xargs -n1 -iI sh -c 'echo -n I"\r"; vcif -l 2048 I || echo "!!! I !!!\n"' Entries that were found to have errors (very few, less than 10) were reverted and fixed manually. The entries that had letters embedded into them were grepped separately: awk '$3~/[A-Z][0-9]/' cod-journal-volumes-2009.11.13.log \ | awk '$3~/^[^A-Z]/' and fixed manually. After all fixes, the previous 'vcif' test was rerun, yielding no syntax errors, and in addition a 'cif_filter' roundtrip test was run: svn st ? \ | awk '{print $NF}' \ | xargs -n1 -iI \ bash -c ' \ echo -en I "\r"; \ diff \ <(cif_filter I >& /dev/null) \ <(cif_filter I | cif_filter >& /dev/null) \ || echo "!!! I !!!\n"' This last test discovered one misspelled '_journal_yrae' tag in the 2/2003193.cif entry that was fixed by hand. |
2101841.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2101841.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2101841.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.