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Information card for entry 1572958
Preview
| Coordinates | 1572958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H26 Cl2 Mn N6 O |
|---|---|
| Calculated formula | C6 H26 Cl2 Mn N6 O |
| Title of publication | Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17) |
| Authors of publication | Radoń, Mariusz; Drabik, Gabriela; Hodorowicz, Maciej; Szklarzewicz, Janusz |
| Journal of publication | Chemical Science |
| Year of publication | 2024 |
| a | 11.9372 ± 0.0002 Å |
| b | 14.3092 ± 0.0002 Å |
| c | 8.8637 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1514.02 ± 0.04 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295655 (current) | 2024-10-29 | cif/ Adding structures of 1572958 via cif-deposit CGI script. |
1572958.cif |
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