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Information card for entry 4341472
Preview
| Coordinates | 4341472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C102 H96 Cu4 F12 N4 O2 P10 S |
|---|---|
| Calculated formula | C102 H96 Cu4 F12 N4 O2 P10 S |
| SMILES | [Cu]123[Cu]45([Cu]6(S14[Cu]([P](N[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*. |
| Authors of publication | Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10611 - 10619 |
| a | 14.9822 ± 0.0004 Å |
| b | 16.5538 ± 0.0005 Å |
| c | 21.8707 ± 0.0004 Å |
| α | 96.934 ± 0.002° |
| β | 94.5451 ± 0.0018° |
| γ | 112.432 ± 0.003° |
| Cell volume | 4930.5 ± 0.2 Å3 |
| Cell temperature | 99.8 ± 0.5 K |
| Ambient diffraction temperature | 99.8 ± 0.5 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341472.cif |
| 179517 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14. |
4341472.cif |
| 126685 | 2014-11-10 | cif/ Adding structures of 4341472, 4341473, 4341474, 4341475, 4341476, 4341477 via cif-deposit CGI script. |
4341472.cif |
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Users of the data should acknowledge the original authors of the
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