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Information card for entry 7157816
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Coordinates | 7157816.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4-Bromobenzonitrile |
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Formula | C7 H4 Br N |
Calculated formula | C7 H4 Br N |
Title of publication | <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery. |
Authors of publication | Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 2 |
Pages of publication | 446 - 456 |
a | 9.4437 ± 0.0001 Å |
b | 8.5227 ± 0.0001 Å |
c | 4.0482 ± 0.0001 Å |
α | 90° |
β | 91.2214 ± 0.0001° |
γ | 90° |
Cell volume | 325.749 ± 0.01 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 4 |
Space group number | 8 |
Hermann-Mauguin space group symbol | C 1 m 1 |
Hall space group symbol | C -2y |
Residual factor for all reflections | 0.0209 |
Residual factor for significantly intense reflections | 0.0209 |
Weighted residual factors for significantly intense reflections | 0.052 |
Weighted residual factors for all reflections included in the refinement | 0.052 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7157816.html
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