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Information card for entry 1556797
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Coordinates | 1556797.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | SD-1‒20-10‒8 (4-Br—F4-PhCH=NOH,)2 1,2-bis(4-pyridyl)ethylene |
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Formula | C26 H14 Br2 F8 N4 O2 |
Calculated formula | C26 H14 Br2 F8 N4 O2 |
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 | 5.837 ± 0.0003 Å |
b | 12.8464 ± 0.0005 Å |
c | 18.1146 ± 0.0008 Å |
α | 103.537 ± 0.002° |
β | 96.861 ± 0.002° |
γ | 93.06 ± 0.002° |
Cell volume | 1306.46 ± 0.1 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0339 |
Residual factor for significantly intense reflections | 0.0306 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.1037 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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