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Information card for entry 7215467
Preview
| Coordinates | 7215467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-bis(4-nitrophenyl)urea with tetramethylammonium chloride |
|---|---|
| Formula | C17 H22 Cl N5 O5 |
| Calculated formula | C17 H22 Cl N5 O5 |
| Title of publication | Systematic experimental charge density analysis of anion receptor complexes. |
| Authors of publication | Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 10943 - 10958 |
| a | 7.6033 ± 0.0002 Å |
| b | 11.4827 ± 0.0003 Å |
| c | 11.8705 ± 0.0004 Å |
| α | 83.186 ± 0.001° |
| β | 71.662 ± 0.002° |
| γ | 80.423 ± 0.002° |
| Cell volume | 967.59 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.397 |
| 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. |
7215467.cif |
| 180485 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/54. |
7215467.cif |
| 124930 | 2014-10-06 | cif/ Updating files of 7215467, 7215468, 7215469, 7215470, 7215471 Original log message: Adding full bibliography for 7215467--7215471.cif. |
7215467.cif |
| 112072 | 2014-04-29 | cif/ Adding structures of 7215467, 7215468, 7215469, 7215470, 7215471 via cif-deposit CGI script. |
7215467.cif |
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Users of the data should acknowledge the original authors of the
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