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Information card for entry 2242717
Preview
| Coordinates | 2242717.cif |
|---|---|
| Structure factors | 2242717.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-propoxypropenide tetrafluoridoborate |
|---|---|
| Formula | C46 H43 B F4 Fe N10 O |
| Calculated formula | C46 H43 B F4 Fe N10 O |
| Title of publication | Six tris(bipyridyl)iron(II) complexes with 2-substituted 1,1,3,3-tetracyanopropenide, perchlorate and tetrafluoridoborate anions; order <i>versus</i> disorder, hydrogen bonding and C—N···π interactions |
| Authors of publication | Addala, Abderezak; Setifi, Zouaoui; Morimoto, Yukio; Artetxe, Beñat; Matsumoto, Takashi; Gutiérrez-Zorrilla, Juan M.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1717 - 1726 |
| a | 11.6246 ± 0.0005 Å |
| b | 14.2404 ± 0.0006 Å |
| c | 14.3224 ± 0.0006 Å |
| α | 65.34 ± 0.002° |
| β | 76.04 ± 0.003° |
| γ | 87.571 ± 0.003° |
| Cell volume | 2086.48 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242717.cif 2242717.hkl |
| 211856 | 2018-11-08 | cif/ hkl/ Adding structures of 2242712, 2242713, 2242714, 2242715, 2242716, 2242717 via cif-deposit CGI script. |
2242717.cif 2242717.hkl |
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Users of the data should acknowledge the original authors of the
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