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Information card for entry 4505773
Preview
Coordinates | 4505773.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Anilinium butanebisphosphonate |
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Formula | C16 H26 N2 O6 P2 |
Calculated formula | C16 H26 N2 O6 P2 |
SMILES | C(CCCP(=O)([O-])O)P(=O)(O)[O-].[NH3+]c1ccccc1.[NH3+]c1ccccc1 |
Title of publication | Supramolecular Isomerism and Isomorphism in the Structures of 1,4-Butanebisphosphonic Acid and Its Organic Ammonium Salts |
Authors of publication | Mahmoudkhani, Amir H.; Langer, Vratislav |
Journal of publication | Crystal Growth & Design |
Year of publication | 2002 |
Journal volume | 2 |
Journal issue | 1 |
Pages of publication | 21 |
a | 18.7245 ± 0.0006 Å |
b | 6.7899 ± 0.0003 Å |
c | 8.0295 ± 0.0003 Å |
α | 90° |
β | 91.394 ± 0.001° |
γ | 90° |
Cell volume | 1020.55 ± 0.07 Å3 |
Cell temperature | 163 ± 2 K |
Ambient diffraction temperature | 163 ± 2 K |
Number of distinct elements | 5 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.097 |
Residual factor for significantly intense reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.144 |
Weighted residual factors for all reflections included in the refinement | 0.173 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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