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Information card for entry 2240293
Preview
Coordinates | 2240293.cif |
---|---|
Structure factors | 2240293.hkl |
Original IUCr paper | HTML |
Chemical name | 3-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate |
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Formula | C9 H14 N2 O8 P2 |
Calculated formula | C9 H14 N2 O8 P2 |
SMILES | P(=O)([O-])(O)C(P(=O)(O)O)(O)Cc1n2c([nH+]c1)cccc2.O |
Title of publication | Crystal structure of zwitterionic 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate (minodronic acid monohydrate): a redetermination |
Authors of publication | Airoldi, Annalisa; Bettoni, Piergiorgio; Donnola, Monica; Calestani, Gianluca; Rizzoli, Corrado |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 1 |
Pages of publication | 51 - 54 |
a | 7.3668 ± 0.0011 Å |
b | 8.9833 ± 0.0012 Å |
c | 9.9733 ± 0.0018 Å |
α | 75.0136 ± 0.0017° |
β | 77.2716 ± 0.0017° |
γ | 88.5706 ± 0.0018° |
Cell volume | 621.54 ± 0.17 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0415 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.0969 |
Weighted residual factors for all reflections included in the refinement | 0.1007 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240293.html
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Users of the data should acknowledge the original authors of the
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