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Information card for entry 4126176
Preview
| Coordinates | 4126176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H39 Cl2 Fe N7 O8 |
|---|---|
| Calculated formula | C44 H39 Cl2 Fe N7 O8 |
| Title of publication | A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes. |
| Authors of publication | Phan, Hoa; Hrudka, Jeremy J.; Igimbayeva, Dilyara; Lawson Daku, Latévi M; Shatruk, Michael |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 18 |
| Pages of publication | 6437 - 6447 |
| a | 10.6982 ± 0.0005 Å |
| b | 30.0863 ± 0.0014 Å |
| c | 13.1081 ± 0.0006 Å |
| α | 90° |
| β | 103.64 ± 0.001° |
| γ | 90° |
| Cell volume | 4100.1 ± 0.3 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197302 (current) | 2017-06-04 | cif/ Adding structures of 4126176 via cif-deposit CGI script. |
4126176.cif |
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