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Information card for entry 7215471
Preview
| Coordinates | 7215471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-bis(3,5-dinitrophenyl)urea with tetramethylacetate |
|---|---|
| Formula | C19 H23 N7 O11 |
| Calculated formula | C19 H23 N7 O11 |
| 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 | 9.602 ± 0.003 Å |
| b | 10.807 ± 0.003 Å |
| c | 12.433 ± 0.004 Å |
| α | 109.859 ± 0.005° |
| β | 96.598 ± 0.003° |
| γ | 103.537 ± 0.0005° |
| Cell volume | 1152.7 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.62 |
| Diffraction radiation wavelength | 0.6889 Å |
| 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. |
7215471.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. |
7215471.cif |
| 124930 | 2014-10-06 | cif/ Updating files of 7215467, 7215468, 7215469, 7215470, 7215471 Original log message: Adding full bibliography for 7215467--7215471.cif. |
7215471.cif |
| 112072 | 2014-04-29 | cif/ Adding structures of 7215467, 7215468, 7215469, 7215470, 7215471 via cif-deposit CGI script. |
7215471.cif |
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Users of the data should acknowledge the original authors of the
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