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Information card for entry 2242440
Preview
Coordinates | 2242440.cif |
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Structure factors | 2242440.hkl |
Original IUCr paper | HTML |
Common name | 1,2,4,5-tetrabromobenzene |
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Chemical name | 1,2,4,5-Tetrabromobenzene |
Formula | C6 H2 Br4 |
Calculated formula | C6 H2 Br4 |
SMILES | Brc1c(Br)cc(Br)c(Br)c1 |
Title of publication | Studying weak interactions in crystals at high pressures: when hardware matters |
Authors of publication | Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 613 - 619 |
a | 3.939 ± 0.0009 Å |
b | 10.781 ± 0.004 Å |
c | 9.944 ± 0.004 Å |
α | 90° |
β | 100.49 ± 0.03° |
γ | 90° |
Cell volume | 415.2 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1114 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1329 |
Weighted residual factors for all reflections included in the refinement | 0.2059 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.56087 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
207545 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242440, 2242441, 2242442, 2242443, 2242444, 2242445, 2242446, 2242447, 2242448 via cif-deposit CGI script. |
2242440.cif 2242440.hkl |
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Users of the data should acknowledge the original authors of the
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