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Information card for entry 2107475
Preview
| Coordinates | 2107475.cif |
|---|---|
| Structure factors | 2107475.hkl |
| Original paper (by DOI) | HTML |
| Formula | C16 H16 N2 O3 |
|---|---|
| Calculated formula | C16 H16 N2 O3 |
| SMILES | O=C(O)/C=C/c1ccc(cc1)C.O=C(N)c1ccncc1 |
| Title of publication | Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer |
| Authors of publication | Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 87 - 95 |
| a | 7.0311 ± 0.0002 Å |
| b | 8.6172 ± 0.0002 Å |
| c | 11.949 ± 0.0003 Å |
| α | 77.4101 ± 0.0014° |
| β | 87.9565 ± 0.0014° |
| γ | 82.6358 ± 0.0014° |
| Cell volume | 700.71 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181885 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74. |
2107475.cif 2107475.hkl |
| 176614 | 2016-02-17 | cif/ Updating files of 2107471, 2107472, 2107473, 2107474, 2107475, 2107476, 2107477, 2107478 Original log message: Adding full bibliography for 2107471--2107478.cif. |
2107475.cif 2107475.hkl |
| 176563 | 2016-02-17 | cif/ Updating files of 2107471, 2107472, 2107473, 2107474, 2107475, 2107476, 2107477, 2107478 Original log message: Adding full bibliography for 2107471--2107478.cif. |
2107475.cif 2107475.hkl |
| 175335 | 2016-01-31 | cif/ hkl/ Adding structures of 2107471, 2107472, 2107473, 2107474, 2107475, 2107476, 2107477, 2107478 via cif-deposit CGI script. |
2107475.cif 2107475.hkl |
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Users of the data should acknowledge the original authors of the
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