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Information card for entry 4118501
Preview
| Coordinates | 4118501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H10 O2 S4 |
|---|---|
| Calculated formula | C10 H10 O2 S4 |
| SMILES | S1C(SC2=C1OCCO2)=C1SC(=C(S1)C)C |
| Title of publication | Structural Transitions from Triangular to Square Molecular Arrangements in the Quasi-One-Dimensional Molecular Conductors (DMEDO-TTF)2XF6 (X = P, As, and Sb) |
| Authors of publication | Takashi Shirahata; Keita Shiratori; Shouhei Kumeta; Tadashi Kawamoto; Tadahiko Ishikawa; Shin-ya Koshihara; Yoshiaki Nakano; Hideki Yamochi; Misaki, Yohji; Takehiko Mori |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 13330 - 13340 |
| a | 13.462 ± 0.012 Å |
| b | 8.271 ± 0.007 Å |
| c | 11.139 ± 0.01 Å |
| α | 90° |
| β | 110.853 ± 0.015° |
| γ | 90° |
| Cell volume | 1159 ± 1.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118501.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. |
4118501.cif |
| 178956 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118501.cif |
| 76040 | 2013-03-14 | cif/ Adding structures of 4118501 via cif-deposit CGI script. |
4118501.cif |
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Users of the data should acknowledge the original authors of the
structural data.