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Information card for entry 1519147
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| Coordinates | 1519147.cif |
|---|
| Formula | C16 H30 Cl2 N P Se Ti |
|---|---|
| Calculated formula | C16 H30 Cl2 N P Se Ti |
| SMILES | [Ti]12345([Se]P(=[N]1C(C)C)(C(C)(C)C)C(C)(C)C)(Cl)(Cl)[cH]1[cH]3[cH]4[cH]5[cH]21 |
| Title of publication | C16H30Cl2NPSeTi |
| Authors of publication | Bochmann, Manfred; Hursthouse, Michael B.; Coles, Simon J. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1994 |
| Pages of publication | 1191 |
| a | 8.813 ± 0.007 Å |
| b | 15.0422 ± 0.0005 Å |
| c | 31.232 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4140 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1173 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.813 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1519147.cif |
| 135459 | 2015-04-30 | cif/ Adding structures of 1519147 via cif-deposit CGI script. |
1519147.cif |
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Users of the data should acknowledge the original authors of the
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