Information card for entry 2018810

Structure parameters

• Common name: Zoledronic acid
• Chemical name: 1-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)-1<i>H</i>-imidazol-3-ium
• Formula: C5 H10 N2 O7 P2
• Calculated formula: C5 H10 N2 O7 P2
• SMILES: P(=O)([O-])(O)C(P(=O)(O)O)(O)Cn1c[nH+]cc1
• Title of publication: Zoledronic acid: monoclinic and triclinic polymorphs from powder diffraction data
• Authors of publication: Chernyshev, Vladimir V.; Shkavrov, Sergey V.; Paseshnichenko, Ksenia A.; Puryaeva, Tamara P.; Velikodny, Yurii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 263 - 266
• a: 6.8162 ± 0.0012 Å
• b: 10.6307 ± 0.0011 Å
• c: 13.924 ± 0.0014 Å
• α: 90°
• β: 96.954 ± 0.018°
• γ: 90°
• Cell volume: 1001.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 1.603
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No