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Information card for entry 2108847
Preview
Coordinates | 2108847.cif |
---|---|
Structure factors | 2108847.hkl |
Original IUCr paper | HTML |
Formula | C6 H3 Br3 |
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Calculated formula | C6 H3 Br3 |
SMILES | c1(Br)c(Br)c(Br)ccc1 |
Title of publication | Properties and interactions ‒ melting point of tribromobenzene isomers |
Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 4 |
a | 12.9832 ± 0.0008 Å |
b | 8.3806 ± 0.0006 Å |
c | 15.5159 ± 0.001 Å |
α | 90° |
β | 113.276 ± 0.007° |
γ | 90° |
Cell volume | 1550.8 ± 0.2 Å3 |
Cell temperature | 270 ± 0.1 K |
Ambient diffraction temperature | 270 ± 0.1 K |
Number of distinct elements | 3 |
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 | 0.0862 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.0668 |
Weighted residual factors for all reflections included in the refinement | 0.0753 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
267783 (current) | 2021-07-28 | cif/ hkl/ Adding structures of 2108847, 2108848, 2108849, 2108850, 2108851, 2108852, 2108853, 2108854, 2108855 via cif-deposit CGI script. |
2108847.cif 2108847.hkl |
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Users of the data should acknowledge the original authors of the
structural data.