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Information card for entry 2107478
Preview
| Coordinates | 2107478.cif |
|---|---|
| Structure factors | 2107478.hkl |
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N2 O5 |
|---|---|
| Calculated formula | C17 H18 N2 O5 |
| SMILES | OC(=O)/C=C/c1ccc(OC)c(OC)c1.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 | 14.02 ± 0.0008 Å |
| b | 9.8795 ± 0.0005 Å |
| c | 11.6434 ± 0.0006 Å |
| α | 90° |
| β | 96.975 ± 0.004° |
| γ | 90° |
| Cell volume | 1600.8 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1151 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
2107478.cif 2107478.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. |
2107478.cif 2107478.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. |
2107478.cif 2107478.hkl |
| 175335 | 2016-01-31 | cif/ hkl/ Adding structures of 2107471, 2107472, 2107473, 2107474, 2107475, 2107476, 2107477, 2107478 via cif-deposit CGI script. |
2107478.cif 2107478.hkl |
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Users of the data should acknowledge the original authors of the
structural data.