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Information card for entry 4000130
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| Coordinates | 4000130.cif |
|---|
| Formula | C40 H30 Fe N12 S2 |
|---|---|
| Calculated formula | C40 H30 Fe N12 S2 |
| SMILES | S=C=N[Fe]12(N=C=S)([n]3ccccc3c3[n]2nc(n3c2cccc(c2)C)c2ccccn2)[n]2ccccc2c2[n]1nc(n2c1cccc(c1)C)c1ccccn1 |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2002 |
| a | 21.851 ± 0.003 Å |
| b | 13.4113 ± 0.0015 Å |
| c | 16.859 ± 0.003 Å |
| α | 90° |
| β | 128.153 ± 0.009° |
| γ | 90° |
| Cell volume | 3885 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.132 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1789 |
| Weighted residual factors for all reflections included in the refinement | 0.2265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.