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Information card for entry 1502750
Preview
| Coordinates | 1502750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 F6 N2 O7 S6 |
|---|---|
| Calculated formula | C18 H14 F6 N2 O7 S6 |
| SMILES | S1C=C(SC1=C1SC(=CS1)c1cc[nH+]cc1)c1cc[nH+]cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O |
| Title of publication | Triadic intramolecular charge transfer compound of tetrathiafulvalene exhibiting multicolor solvatochromism. |
| Authors of publication | Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Zhang, Ya-Ping; Lu, Zhe-Jun; Wang, Jin-Po; Dai, Jie |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 1 |
| Pages of publication | 361 - 367 |
| a | 21.027 ± 0.006 Å |
| b | 5.4802 ± 0.0011 Å |
| c | 23.594 ± 0.006 Å |
| α | 90° |
| β | 111.274 ± 0.008° |
| γ | 90° |
| Cell volume | 2533.5 ± 1.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1108 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.1816 |
| Weighted residual factors for all reflections included in the refinement | 0.204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502750.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1502750.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502750.cif |
| 36697 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502750 via cif-deposit CGI script. |
1502750.cif |
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