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Information card for entry 1556801
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Coordinates | 1556801.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | CS—AP-11‒2 4-I—F4-PhOH, isonicotinonitrile |
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Formula | C12 H5 F4 I N2 O |
Calculated formula | C12 H5 F4 I N2 O |
SMILES | n1ccc(cc1)C#N.c1(O)c(F)c(F)c(I)c(F)c1F |
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 | 12.7258 ± 0.0015 Å |
b | 4.9322 ± 0.0006 Å |
c | 20.729 ± 0.002 Å |
α | 90° |
β | 106.074 ± 0.003° |
γ | 90° |
Cell volume | 1250.2 ± 0.2 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 | 0.0354 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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