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Information card for entry 4318800
Preview
| Coordinates | 4318800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 01365 |
|---|---|
| Chemical name | HSCPh2CH2Py |
| Formula | C19 H17 N S |
| Calculated formula | C19 H17 N S |
| SMILES | SC(Cc1ccncc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Toward Synthetic Analogues of Linked Redox and Catalytic Multimetal Sites in Proteins: A Model of the Histidine-Cysteine Bridged Dicopper Array |
| Authors of publication | Way-Zen Lee; William B. Tolman |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5656 - 5658 |
| a | 7.1571 ± 0.0005 Å |
| b | 10.7266 ± 0.0007 Å |
| c | 11.0568 ± 0.0007 Å |
| α | 111.038 ± 0.001° |
| β | 93.305 ± 0.001° |
| γ | 104.786 ± 0.001° |
| Cell volume | 755.48 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
4318800.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. |
4318800.cif |
| 179268 | 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 4/31/88. |
4318800.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318800.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318800.cif |
| 15524 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318800 via cif-deposit CGI script. |
4318800.cif |
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Users of the data should acknowledge the original authors of the
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