Crystallography Open Database

Information card for entry 4020039

4020038 << 4020039 >> 4020040

Preview

Coordinates	4020039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H34 I6
Calculated formula	C50 H34 I6
Authors of publication	Kenji Kobayashi; Norifumi Kobayashi; Masahiro Ikuta; Bruno Therrien; Shigeru Sakamoto; Kentaro Yamaguchi
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	749 - 752
a	15.627 ± 0.003 Å
b	15.627 ± 0.003 Å
c	9.717 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2373 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178378 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/00.	4020039.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020039.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020039.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4020039.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.	4020039.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.	4020039.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4020039.cif
109	2008-02-09	Correcting the '_journal volume' misspelled tag automatically in 47 CIF files: ff \.cif \| xargs grep '^ _journal volume' \| awk -F: '{print $1}' \ \| sort \| uniq \| xargs perl -i -pe 's/^_journal volume/_journal_volume/'	4020039.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4020039.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020039.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4020039.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4020039.cif