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Information card for entry 1519345
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| Coordinates | 1519345.cif |
|---|
| Formula | C14 H13 N O |
|---|---|
| Calculated formula | C14 H13 N O |
| SMILES | COc1ccc(cc1)/C=C/c1ccccn1 |
| Title of publication | 4-Methoxy-2aE-stilbazole |
| Authors of publication | Donnio, B; Nguuyen, H. L.; Huck, D. M.; Hursthouse, Michael B.; Coles, Simon J.; Bruce, D. W. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2001 |
| Pages of publication | 134 |
| a | 9.2463 ± 0.0018 Å |
| b | 33.461 ± 0.007 Å |
| c | 7.2285 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2236.4 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519345.cif |
| 135696 | 2015-05-07 | cif/ Adding structures of 1519345 via cif-deposit CGI script. |
1519345.cif |
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Users of the data should acknowledge the original authors of the
structural data.