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Information card for entry 7230590
Preview
| Coordinates | 7230590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | DMAN 5-nitro-3-benzoate benzoic acid |
|---|---|
| Formula | C22 H23 N3 O6 |
| Calculated formula | C22 H23 N3 O6 |
| Title of publication | Tuning charge-assisted and weak hydrogen bonds in molecular complexes of the proton sponge DMAN by acid co-former substitution |
| Authors of publication | Saunders, Lucy K.; Nowell, Harriott; Spencer, Helen C. E.; Hatcher, Lauren E.; Shepherd, Helena J.; Thomas, Lynne H.; Jones, Charlotte L.; Teat, Simon J.; Raithby, Paul R.; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 22 |
| Pages of publication | 3074 |
| a | 7.4488 ± 0.0003 Å |
| b | 16.1665 ± 0.0007 Å |
| c | 16.8622 ± 0.0008 Å |
| α | 90° |
| β | 99.229 ± 0.002° |
| γ | 90° |
| Cell volume | 2004.28 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.8856 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230590.cif |
| 228899 | 2019-11-17 | cif/ Updating files of 7230587, 7230588, 7230589, 7230590, 7230591, 7230592, 7230593, 7230594, 7230595 Original log message: Adding full bibliography for 7230587--7230595.cif. |
7230590.cif |
| 207700 | 2018-05-09 | cif/ Adding structures of 7230587, 7230588, 7230589, 7230590, 7230591, 7230592, 7230593, 7230594, 7230595 via cif-deposit CGI script. |
7230590.cif |
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Users of the data should acknowledge the original authors of the
structural data.