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Information card for entry 4313783
Preview
| Coordinates | 4313783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H40 N3 Ni P2 Se2 |
|---|---|
| Calculated formula | C48 H40 N3 Ni P2 Se2 |
| SMILES | c12ccccc1[Se][Ni]1([NH]2)Nc2ccccc2[Se]1.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Nickel Complexes of o-Amidochalcogenophenolate(2-)/o-Iminochalcogenobenzosemiquinonate(1-) π-Radical: Synthesis, Structures, Electron Spin Resonance, and X-ray Absorption Spectroscopic Evidence |
| Authors of publication | Chung-Hung Hsieh; I-Jui Hsu; Chien-Ming Lee; Shyue-Chu Ke; Tze-Yuan Wang; Gene-Hsiang Lee; Yu Wang; Jin-Ming Chen; Jyh-Fu Lee; Wen-Feng Liaw |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3925 - 3933 |
| a | 18.1779 ± 0.0012 Å |
| b | 11.3673 ± 0.0008 Å |
| c | 20.4646 ± 0.0014 Å |
| α | 90° |
| β | 99.485 ± 0.002° |
| γ | 90° |
| Cell volume | 4170.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
4313783.cif |
| 179202 | 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 4/31/37. |
4313783.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313783.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313783.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' ) & |
4313783.cif |
| 6852 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313783 via cif-deposit CGI script. |
4313783.cif |
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