Information card for entry 2018811

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: 8.4217 ± 0.0013 Å
• b: 8.6039 ± 0.0011 Å
• c: 8.1818 ± 0.0012 Å
• α: 92.778 ± 0.016°
• β: 112.415 ± 0.017°
• γ: 116.072 ± 0.019°
• Cell volume: 475.33 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 2.133
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No