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Information card for entry 1519114
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| Coordinates | 1519114.cif |
|---|
| Formula | C16 H13 N O |
|---|---|
| Calculated formula | C16 H13 N O |
| SMILES | c12ccccc1[nH]c(=O)cc2c1ccc(cc1)C |
| Title of publication | 90MZ17 - C16H13NO |
| Authors of publication | Osborne, Alan G.; Mazid, Muhammed A.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1991 |
| Pages of publication | 1029 |
| a | 19.6605 ± 0.0004 Å |
| b | 9.7889 ± 0.0003 Å |
| c | 25.6319 ± 0.0007 Å |
| α | 90° |
| β | 92.613 ± 0.003° |
| γ | 90° |
| Cell volume | 4927.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1331 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.2028 |
| Weighted residual factors for all reflections included in the refinement | 0.2418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71069 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. |
1519114.cif |
| 135416 | 2015-04-29 | cif/ Adding structures of 1519114 via cif-deposit CGI script. |
1519114.cif |
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Users of the data should acknowledge the original authors of the
structural data.