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Information card for entry 4511428
Preview
| Coordinates | 4511428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N12 O14 |
|---|---|
| Calculated formula | C16 H12 N12 O14 |
| SMILES | O=N(=O)N1C2N(N(=O)=O)C3N(N(=O)=O)C4N(N(=O)=O)C2N(N(=O)=O)C4N(N(=O)=O)C13.O=C1c2c(C(=O)C=C1)cccc2 |
| Title of publication | Evident Hydrogen Bonded Chains Building CL-20-Based Cocrystals |
| Authors of publication | Zhang, Chaoyang; Yang, Zongwei; Zhou, Xiaoqing; Zhang, Chenghua; Ma, Yu; Xu, Jinjiang; Zhang, Qi; Nie, Fude; Li, Hongzhen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 3923 |
| a | 13.405 ± 0.002 Å |
| b | 7.9724 ± 0.0014 Å |
| c | 20.951 ± 0.004 Å |
| α | 90° |
| β | 94.158 ± 0.004° |
| γ | 90° |
| Cell volume | 2233.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
4511428.cif |
| 179661 | 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 4/51/14. |
4511428.cif |
| 122840 | 2014-09-06 | cif/ Updating files of 4511427, 4511428 Original log message: Adding full bibliography for 4511427--4511428.cif. |
4511428.cif |
| 118176 | 2014-06-27 | cif/ Adding structures of 4511428 via cif-deposit CGI script. |
4511428.cif |
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