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Information card for entry 4314888
Preview
| Coordinates | 4314888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C32 H26 P2 S5 |
|---|---|
| Calculated formula | C32 H26 P2 S5 |
| SMILES | C1(=C(C)SC(=C2SC(=C(S2)P(c2ccccc2)(c2ccccc2)=S)P(c2ccccc2)c2ccccc2)S1)C |
| Title of publication | Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters |
| Authors of publication | Narcis Avarvari; Kaplan Kiracki; Rosa Llusar; Victor Polo; Ivan Sorribes; Cristian Vicent |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1894 - 1904 |
| a | 10.6041 ± 0.0019 Å |
| b | 12.096 ± 0.003 Å |
| c | 14.241 ± 0.003 Å |
| α | 65.76 ± 0.02° |
| β | 71.15 ± 0.02° |
| γ | 70.89 ± 0.02° |
| Cell volume | 1535.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1863 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| 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. |
4314888.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. |
4314888.cif |
| 179228 | 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 4/31/48. |
4314888.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314888.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314888.cif |
| 8031 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4314888 via cif-deposit CGI script. |
4314888.cif |
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Users of the data should acknowledge the original authors of the
structural data.