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Information card for entry 2104961
Preview
| Coordinates | 2104961.cif |
|---|---|
| Structure factors | 2104961.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | bis-tetrathiafulvalene p-bromanil |
|---|---|
| Formula | C18 H8 Br4 O2 S8 |
| Calculated formula | C18 H8 Br4 O2 S8 |
| SMILES | C1=CS/C(=C\2/SC=CS2)/S1.C1=CS/C(=C\2/SC=CS2)/S1.BrC1=C(Br)C(=O)C(=C(C1=O)Br)Br |
| Title of publication | Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA |
| Authors of publication | García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | 244 - 249 |
| a | 10.3653 ± 0.0007 Å |
| b | 11.7998 ± 0.0007 Å |
| c | 11.0749 ± 0.0007 Å |
| α | 90° |
| β | 110.217 ± 0.006° |
| γ | 90° |
| Cell volume | 1271.1 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104961.cif 2104961.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104961.cif 2104961.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2104961.cif 2104961.hkl |
| 127926 | 2014-11-27 | cif/2 Fixing Z values and formulae for several entries |
2104961.cif 2104961.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104961.cif 2104961.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104961.cif 2104961.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104961.cif 2104961.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2104961.cif 2104961.hkl |
| 22308 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104961, 2104962, 2104963 via cif-deposit CGI script. |
2104961.cif |
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Users of the data should acknowledge the original authors of the
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