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Information card for entry 7158182
Preview
Coordinates | 7158182.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H9 Br N2 O |
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Calculated formula | C14 H9 Br N2 O |
Title of publication | Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides. |
Authors of publication | Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 30 |
Pages of publication | 6671 - 6681 |
a | 5.1974 ± 0.0001 Å |
b | 21.9187 ± 0.0005 Å |
c | 10.6585 ± 0.0002 Å |
α | 90° |
β | 100.577 ± 0.002° |
γ | 90° |
Cell volume | 1193.59 ± 0.04 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0256 |
Residual factor for significantly intense reflections | 0.0244 |
Weighted residual factors for significantly intense reflections | 0.0664 |
Weighted residual factors for all reflections included in the refinement | 0.0671 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
268947 (current) | 2021-09-06 | cif/ Updating files of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 Original log message: Adding full bibliography for 7158173--7158183.cif. |
7158182.cif |
267646 | 2021-07-20 | cif/ Adding structures of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 via cif-deposit CGI script. |
7158182.cif |
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Users of the data should acknowledge the original authors of the
structural data.