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Information card for entry 7214442
Preview
| Coordinates | 7214442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Morpholinium picrate hemihydrate |
|---|---|
| Formula | C10 H13 N4 O8.5 |
| Calculated formula | C10 H13 N4 O8.5 |
| SMILES | [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[NH2+]1CCOCC1.O |
| Title of publication | Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts |
| Authors of publication | Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 4508 |
| a | 17.8023 ± 0.001 Å |
| b | 15.2063 ± 0.0009 Å |
| c | 20.3551 ± 0.0012 Å |
| α | 90° |
| β | 102.331 ± 0.001° |
| γ | 90° |
| Cell volume | 5383.1 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214442.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7214442.cif |
| 122713 | 2014-09-02 | cif/7 Fixing wrong formula/Z values. |
7214442.cif |
| 116181 | 2014-06-07 | cif/ Updating files of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 Original log message: Adding full bibliography for 7214441--7214449.cif. |
7214442.cif |
| 109639 | 2014-04-17 | cif/ Adding structures of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 via cif-deposit CGI script. |
7214442.cif |
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Users of the data should acknowledge the original authors of the
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