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Information card for entry 1556782
Preview
Coordinates | 1556782.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | CS—AS-9‒3 4-I—F4-PhCHO oxime, 4-(Me2N)-pyridine |
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Formula | C14 H12 F4 I N3 O |
Calculated formula | C14 H12 F4 I N3 O |
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 | 13.9735 ± 0.0009 Å |
b | 17.2451 ± 0.0011 Å |
c | 13.6166 ± 0.0008 Å |
α | 90° |
β | 105.489 ± 0.002° |
γ | 90° |
Cell volume | 3162.1 ± 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0629 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1019 |
Weighted residual factors for all reflections included in the refinement | 0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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