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Information card for entry 7236198
Preview
| Coordinates | 7236198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HPBA + Theophylline |
|---|---|
| Formula | C13 H15 B N4 O5 |
| Calculated formula | C13 H15 B N4 O5 |
| Title of publication | Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids |
| Authors of publication | TalwelkarShimpi, Mayura; Öberg, Sven; Giri, Lopamudra; Pedireddi, V. R. |
| Journal of publication | RSC Advances |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 49 |
| Pages of publication | 43060 |
| a | 12.858 ± 0.003 Å |
| b | 8.2154 ± 0.0017 Å |
| c | 14.199 ± 0.003 Å |
| α | 90° |
| β | 98.03 ± 0.004° |
| γ | 90° |
| Cell volume | 1485.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235253 (current) | 2019-11-23 | cif/ Adding structures of 7236196, 7236197, 7236198, 7236199 via cif-deposit CGI script. |
7236198.cif |
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Users of the data should acknowledge the original authors of the
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