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Information card for entry 7230592
Preview
| Coordinates | 7230592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | DMAN 4-amino benzoic acid 4-aminobenzoate hydrate |
|---|---|
| Formula | C84 H104 N12 O16 |
| Calculated formula | C84 H104 N12 O16 |
| 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 | 13.3902 ± 0.0006 Å |
| b | 17.4977 ± 0.0007 Å |
| c | 19.3081 ± 0.0009 Å |
| α | 85.639 ± 0.004° |
| β | 70.634 ± 0.004° |
| γ | 69.986 ± 0.004° |
| Cell volume | 4006.6 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1953 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.2161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228899 (current) | 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. |
7230592.cif |
| 207700 | 2018-05-09 | cif/ Adding structures of 7230587, 7230588, 7230589, 7230590, 7230591, 7230592, 7230593, 7230594, 7230595 via cif-deposit CGI script. |
7230592.cif |
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Users of the data should acknowledge the original authors of the
structural data.