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Information card for entry 1520474
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| Coordinates | 1520474.cif |
|---|
| Formula | C16 H16 Fe N2 |
|---|---|
| Calculated formula | C16 H16 Fe N2 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)/N=C/c1cccn1C |
| Title of publication | Ferrocene complex C16H16FeN2 |
| Authors of publication | Tizzard, Graham J.; Coles, Simon J.; Spencer, John |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2010 |
| Pages of publication | 1277 |
| a | 17.3279 ± 0.0002 Å |
| b | 7.3648 ± 0.0001 Å |
| c | 20.9885 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2678.48 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138995 (current) | 2015-06-09 | cif/ Adding structures of 1520474 via cif-deposit CGI script. |
1520474.cif |
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