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Information card for entry 1519733
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Coordinates | 1519733.cif |
---|
Formula | C11 H15 F6 N2 P |
---|---|
Calculated formula | C11 H15 F6 N2 P |
SMILES | c12ccccc1[n+](cn2C)CCC.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | C11H15F6N2P |
Authors of publication | Butts, Craig; Coles, Simon J.; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2004 |
Pages of publication | 967 |
a | 9.2017 ± 0.0001 Å |
b | 16.0731 ± 0.0003 Å |
c | 18.2782 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2703.34 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0505 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1204 |
Weighted residual factors for all reflections included in the refinement | 0.1265 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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. |
1519733.cif |
136952 | 2015-05-19 | cif/ Adding structures of 1519733 via cif-deposit CGI script. |
1519733.cif |
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Users of the data should acknowledge the original authors of the
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