Information card for entry 2240293

Structure parameters

• Chemical name: 3-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate
• 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 ų
• 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