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Information card for entry 1569102
Preview
| Coordinates | 1569102.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H38 Mn N4 O6 |
|---|---|
| Calculated formula | C48 H38 Mn N4 O6 |
| SMILES | c1cc2[n]3c1=C(c1n4[Mn]53(n3c(=C2c2ccc(OC)cc2)ccc3=C(c2ccc(OC)cc2)c2ccc(=C(c3ccc(OC)cc3)c4cc1)[n]52)(O)O)c1ccc(OC)cc1 |
| a | 9.8 ± 0.2 Å |
| b | 10.4 ± 0.2 Å |
| c | 21.2 ± 0.4 Å |
| α | 90° |
| β | 111.6 ± 0.7° |
| γ | 90° |
| Cell volume | 2009 ± 7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1702 |
| Residual factor for significantly intense reflections | 0.0904 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283669 (current) | 2023-05-11 | cif/ Adding structures of 1569102 via cif-deposit CGI script. |
1569102.cif |
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Users of the data should acknowledge the original authors of the
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