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Information card for entry 4306188
Preview
| Coordinates | 4306188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H37.5 B N7.5 Ni O S2 |
|---|---|
| Calculated formula | C36 H37.5 B N7.5 Ni O S2 |
| Title of publication | Harnessing Scorpionate Ligand Equilibria for Modeling Reduced Nickel Superoxide Dismutase Intermediates |
| Authors of publication | Huaibo Ma; Swarup Chattopadhyay; Jeffrey L. Petersen; Michael P. Jensen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 7966 - 7968 |
| a | 12.1934 ± 0.0006 Å |
| b | 24.2633 ± 0.0013 Å |
| c | 13.8899 ± 0.0007 Å |
| α | 90° |
| β | 114.995 ± 0.001° |
| γ | 90° |
| Cell volume | 3724.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306188.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4306188.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306188.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306188.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4306188.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306188.cif |
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