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Information card for entry 1543223
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Coordinates | 1543223.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4-bromo-4'-cyano-biphenyl |
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Formula | C13 H8 Br N |
Calculated formula | C13 H8 Br N |
Title of publication | Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals |
Authors of publication | Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg |
Journal of publication | IUCrJ |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | 3 |
Pages of publication | 219 - 225 |
a | 9.5964 ± 0.0009 Å |
b | 14.6438 ± 0.0008 Å |
c | 15.5585 ± 0.0015 Å |
α | 90° |
β | 97.429 ± 0.008° |
γ | 90° |
Cell volume | 2168 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.2336 |
Residual factor for significantly intense reflections | 0.0708 |
Weighted residual factors for significantly intense reflections | 0.127 |
Weighted residual factors for all reflections included in the refinement | 0.1844 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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