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Information card for entry 7158183
Preview
Coordinates | 7158183.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H8 Br N3 O |
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Calculated formula | C13 H8 Br N3 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 | 6.7509 ± 0.0001 Å |
b | 9.2249 ± 0.0002 Å |
c | 10.2422 ± 0.0002 Å |
α | 112.512 ± 0.002° |
β | 93.859 ± 0.002° |
γ | 97.72 ± 0.002° |
Cell volume | 578.97 ± 0.02 Å3 |
Cell temperature | 99.99 ± 0.1 K |
Ambient diffraction temperature | 99.99 ± 0.1 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 | 0.0246 |
Residual factor for significantly intense reflections | 0.0244 |
Weighted residual factors for significantly intense reflections | 0.0646 |
Weighted residual factors for all reflections included in the refinement | 0.0648 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
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. |
7158183.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. |
7158183.cif |
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Users of the data should acknowledge the original authors of the
structural data.