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Information card for entry 4510146
Preview
| Coordinates | 4510146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H30 F8 Fe2 N8 |
|---|---|
| Calculated formula | C50 H30 F8 Fe2 N8 |
| SMILES | [cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]7[cH]8[c]91[c]14[cH]7[cH]8[cH]9[cH]1[Fe]1%10%11%124789[cH]4[cH]1[cH]%10[cH]%11[c]%124C(C)C)[cH]2[cH]5[c]36C(C)C.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F |
| Title of publication | Charge-Transfer Salts of Biferrocene Derivatives with F2- and F4-Tetracyanoquinodimethane: Correlation Between Donor‒Acceptor Ratios and Cation Valence States |
| Authors of publication | Mochida, Tomoyuki; Funasako, Yusuke; Nagabuchi, Eri; Mori, Hatsumi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1459 |
| a | 8.618 ± 0.003 Å |
| b | 10.569 ± 0.005 Å |
| c | 11.615 ± 0.005 Å |
| α | 102.884 ± 0.006° |
| β | 90.817 ± 0.006° |
| γ | 94.545 ± 0.006° |
| Cell volume | 1027.5 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179648 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01. |
4510146.cif |
| 106364 | 2014-03-15 | cif/ Adding structures of 4510144, 4510145, 4510146, 4510147, 4510148, 4510149, 4510150, 4510151, 4510152, 4510153 via cif-deposit CGI script. |
4510146.cif |
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Users of the data should acknowledge the original authors of the
structural data.