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Information card for entry 4061855
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| Coordinates | 4061855.cif |
|---|
| Formula | C42 H38 Fe N5 O5 P3 |
|---|---|
| Calculated formula | C42 H38 Fe N5 O5 P3 |
| SMILES | [Fe]12345678([c]9(C=NN(P%11(Oc%12ccccc%12)=NP(Oc%12ccccc%12)(Oc%12ccccc%12)=NP(Oc%12ccccc%12)(Oc%12ccccc%12)=N%11)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Journal of publication | Organometallics |
| Year of publication | 2003 |
| a | 10.9501 ± 0.0012 Å |
| b | 16.4398 ± 0.0018 Å |
| c | 21.431 ± 0.002 Å |
| α | 90° |
| β | 92.249 ± 0.002° |
| γ | 90° |
| Cell volume | 3854.9 ± 0.7 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178515 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/18. |
4061855.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4061855.cif |
| 1132 | 2010-04-30 | cif/4/ Correcting errors in the 4061855.cif entry: removing duplicate _code_depositor_comments tag and merging values; renaming _code_depositor_comments to _cod_depositor_comments. |
4061855.cif |
| 1059 | 2010-03-30 | Finished fixing uniq tags with mistakes from unrecognised-tag.lst |
4061855.cif |
| 1050 | 2010-03-25 | cif/4/ Changing mistyped coordinates and bond lengths in the 4061855.cif file. The C3C atom coordinate was chosen to give correct geometry of the benzene ring it belongs to. The structure was inspected graphically to verify this. The bond N11 C1 was calculated using our cif_bonds_angles program. The changed lines are (from the 'svn diff' output): -H2AA H 0.6784 C.9048 0.1343 0.024(8) Uiso 1 1 calc R . . +H2AA H 0.6784 0.9048 0.1343 0.024(8) Uiso 1 1 calc R . . -C3C C 0.9(86(3) 0.83220(19) 0.19461(14) 0.0258(7) Uani 1 1 d . . . +C3C C 0.9986(3) 0.83220(19) 0.19461(14) 0.0258(7) Uani 1 1 d . . . -C1B 0.0116(13) 0.0106(14) 0.0269(14) -0.0042(11) 0.0037o10) -0.0010(12) +C1B 0.0116(13) 0.0106(14) 0.0269(14) -0.0042(11) 0.0037(10) -0.0010(12) -N11 C1 1.4_9(3) . ? +N11 C1 1.459(3) . ? |
4061855.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. |
4061855.cif |
| 922 | 2009-12-09 | cif/ Fixing manually missing braces in series 4, 7 and 8 CIFs. |
4061855.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. |
4061855.cif |
| 123 | 2008-02-18 | 15 CIFs fixed |
4061855.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/' |
4061855.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4061855.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. |
4061855.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) |
4061855.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.