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Information card for entry 4510107
Preview
| Coordinates | 4510107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 N3 O4 |
|---|---|
| Calculated formula | C14 H21 N3 O4 |
| SMILES | O=C([O-])c1ccc(cc1)N.[nH+]1ccc(N(C)C)cc1.O.O |
| Title of publication | Combinatorial Exploration of the Structural Landscape of Acid‒Pyridine Cocrystals |
| Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1375 |
| a | 9.3411 ± 0.0016 Å |
| b | 9.6823 ± 0.0017 Å |
| c | 10.1738 ± 0.0017 Å |
| α | 67.609 ± 0.005° |
| β | 67.912 ± 0.005° |
| γ | 88.549 ± 0.006° |
| Cell volume | 780.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179648 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01. |
4510107.cif |
| 106331 | 2014-03-15 | cif/ Adding structures of 4510097, 4510098, 4510099, 4510100, 4510101, 4510102, 4510103, 4510104, 4510105, 4510106, 4510107, 4510108, 4510109, 4510110, 4510111, 4510112, 4510113 via cif-deposit CGI script. |
4510107.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.