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Information card for entry 7236197
Preview
| Coordinates | 7236197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | IPBA + Theophylline |
|---|---|
| Formula | C13 H14 B I N4 O4 |
| Calculated formula | C13 H14 B I N4 O4 |
| 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 | 7.475 ± 0.0001 Å |
| b | 9.623 ± 0.002 Å |
| c | 11.957 ± 0.003 Å |
| α | 87.25 ± 0.01° |
| β | 80.94 ± 0.01° |
| γ | 71.63 ± 0.01° |
| Cell volume | 806.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| 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. |
7236197.cif |
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Users of the data should acknowledge the original authors of the
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