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Information card for entry 4312987
Preview
| Coordinates | 4312987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | mono phe-tridentate ligand |
|---|---|
| Formula | C41 H33 N3 O |
| Calculated formula | C41 H33 N3 O |
| SMILES | N(=C(c1ccccc1)c1ccccc1)c1ccccc1NC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)Cc1ccccc1 |
| Title of publication | Optically Active 4- and 5-Coordinate Transition Metal Complexes of Bifurcated Dipeptide Schiff Bases |
| Authors of publication | Robin Polt; Brian D. Kelly; Brian D. Dangel; Udaya Bhaskar Tadikonda; Regina E. Ross; Arnold M. Raitsimring; Andrei V. Astashkin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 566 - 574 |
| a | 9.7799 ± 0.0006 Å |
| b | 17.6968 ± 0.001 Å |
| c | 18.076 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3128.5 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1171 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4312987.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4312987.cif |
| 192777 | 2017-03-02 | cod/ Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the 'cod-tools' repository (rev. 5000). The correction was mainly focused on removing misspelt versions of the '_symmetry_Int_Tables' and '_space_group_IT_number' data items. |
4312987.cif |
| 179181 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/29. |
4312987.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312987.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312987.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' ) & |
4312987.cif |
| 6056 | 2011-01-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4312987 via cif-deposit CGI script. |
4312987.cif |
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