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Information card for entry 1519570
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Coordinates | 1519570.cif |
---|
Formula | C14 H12 Br3 N3 |
---|---|
Calculated formula | C14 H12 Br3 N3 |
SMILES | Brc1[nH]c(c(Br)c1Br)C(C)(c1[nH]ccc1)c1[nH]ccc1 |
Title of publication | 1,1-bis(2-Pyrrolyl)-1-(3,4,5-tribromo-2-pyrrolyl)ethane |
Authors of publication | Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E.; Warriner, C. N. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2003 |
Pages of publication | 45 |
a | 17.13 ± 0.04 Å |
b | 10.965 ± 0.008 Å |
c | 17.45 ± 0.015 Å |
α | 90° |
β | 114.25 ± 0.07° |
γ | 90° |
Cell volume | 2988 ± 8 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0915 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.0952 |
Weighted residual factors for all reflections included in the refinement | 0.1081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519570.cif |
136176 | 2015-05-13 | cif/ Adding structures of 1519570 via cif-deposit CGI script. |
1519570.cif |
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Users of the data should acknowledge the original authors of the
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