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Information card for entry 2242716
Preview
| Coordinates | 2242716.cif |
|---|---|
| Structure factors | 2242716.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-(ethylsufanyl)propenide tetrafluoridoborate |
|---|---|
| Formula | C45 H41 B F4 Fe N10 S |
| Calculated formula | C45 H41 B F4 Fe N10 S |
| SMILES | [Fe]123([n]4c(ccc(c4)C)c4[n]1cc(cc4)C)([n]1c(ccc(c1)C)c1[n]2cc(cc1)C)[n]1c(ccc(c1)C)c1[n]3cc(cc1)C.[C-](C(=C(C#N)C#N)SCC)(C#N)C#N.[B](F)(F)(F)[F-] |
| 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 | 11.6027 ± 0.0005 Å |
| b | 25.0774 ± 0.001 Å |
| c | 14.7438 ± 0.0006 Å |
| α | 90° |
| β | 104.211 ± 0.002° |
| γ | 90° |
| Cell volume | 4158.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211856 (current) | 2018-11-08 | cif/ hkl/ Adding structures of 2242712, 2242713, 2242714, 2242715, 2242716, 2242717 via cif-deposit CGI script. |
2242716.cif 2242716.hkl |
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