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Information card for entry 7236199
Preview
| Coordinates | 7236199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4-benezenediboronic acid+ theophylline |
|---|---|
| Formula | C20 H24 B2 N8 O8.5 |
| Calculated formula | C20 H24 B2 N8 O8.5 |
| 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 | 8.528 ± 0.002 Å |
| b | 8.711 ± 0.002 Å |
| c | 9.661 ± 0.003 Å |
| α | 109.74 ± 0.01° |
| β | 94.47 ± 0.01° |
| γ | 104.78° |
| Cell volume | 642.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.209 |
| 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. |
7236199.cif |
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