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Information card for entry 4505771
Preview
Coordinates | 4505771.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,4-Butanebisphosphonic acid |
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Formula | C4 H12 O6 P2 |
Calculated formula | C4 H12 O6 P2 |
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 | 5.8745 ± 0.0003 Å |
b | 8.9512 ± 0.0005 Å |
c | 9.6833 ± 0.0005 Å |
α | 63.469 ± 0.001° |
β | 88.364 ± 0.001° |
γ | 88.702 ± 0.001° |
Cell volume | 455.35 ± 0.04 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0549 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.1062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179593 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505771.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505771.cif |
53913 | 2012-04-20 | cif/ Adding structures of 4505771, 4505772, 4505773, 4505774 via cif-deposit CGI script. |
4505771.cif |
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Users of the data should acknowledge the original authors of the
structural data.