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Information card for entry 1556805
Preview
Coordinates | 1556805.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | CS—AQ-12‒2 4-Br—F4-PhOH, isonicotinonitrile |
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Formula | C12 H5 Br F4 N2 O |
Calculated formula | C12 H5 Br F4 N2 O |
SMILES | c1(O)c(F)c(F)c(Br)c(F)c1F.n1ccc(cc1)C#N |
Title of publication | A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems. |
Authors of publication | Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John |
Journal of publication | IUCrJ |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | Pt 5 |
Pages of publication | 498 - 510 |
a | 12.2763 ± 0.0019 Å |
b | 5.0037 ± 0.0008 Å |
c | 20.666 ± 0.003 Å |
α | 90° |
β | 106.425 ± 0.004° |
γ | 90° |
Cell volume | 1217.6 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0532 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.108 |
Weighted residual factors for all reflections included in the refinement | 0.1149 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/1556805.html
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