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Information card for entry 1519242
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| Coordinates | 1519242.cif |
|---|
| Formula | C13 H12 N2 O |
|---|---|
| Calculated formula | C13 H12 N2 O |
| SMILES | O=C(Nc1ncccc1)c1ccc(cc1)C |
| Title of publication | 4-Methyl-N-pyridin-2-yl-benzamide |
| Authors of publication | Coles, Simon J.; Threlfall, Terry L.; Mayer, Thomas A.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2000 |
| Pages of publication | 201 |
| a | 5.9447 ± 0.0012 Å |
| b | 7.789 ± 0.0016 Å |
| c | 12.333 ± 0.003 Å |
| α | 97.75 ± 0.03° |
| β | 94.54 ± 0.03° |
| γ | 106.5 ± 0.03° |
| Cell volume | 538.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1519242.cif |
| 135562 | 2015-05-05 | cif/ Adding structures of 1519242 via cif-deposit CGI script. |
1519242.cif |
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Users of the data should acknowledge the original authors of the
structural data.