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Information card for entry 4510127
Preview
| Coordinates | 4510127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H21 N4 O2 |
|---|---|
| Calculated formula | C14 H21 N4 O2 |
| Title of publication | Solution and Mechanochemical Syntheses of Two Novel Cocrystals: Ligand Length Modulated Interpenetration of Hydrogen-Bonded 2D 63-hcb Networks Based on a Robust Trimeric Heterosynthon |
| Authors of publication | Han, Lu-Lu; Li, Zhong-Hui; Chen, Jiang-Shan; Wang, Xing-Po; Sun, Di |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1221 |
| a | 22.389 ± 0.003 Å |
| b | 8.2386 ± 0.0011 Å |
| c | 16.762 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3092 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1231 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.2178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510127.cif |
| 179648 | 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. |
4510127.cif |
| 106342 | 2014-03-15 | cif/ Adding structures of 4510127, 4510128 via cif-deposit CGI script. |
4510127.cif |
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Users of the data should acknowledge the original authors of the
structural data.