Information card for entry 2017592

Structure parameters

• Common name: Sodium zoledronate
• Chemical name: <i>catena</i>-Poly[[tetraaquabis[hemihydrogen μ~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato- κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']bis[μ~3~-1-hydroxy-2-(imidazol-3-ium- 1-yl)ethylidene-1,1-diphosphonato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'']trisodium] dihydrate]
• Formula: C20 H49 N8 Na3 O34 P8
• Calculated formula: C20 H49 N8 Na3 O34 P8
• SMILES: OC(P(=O)([O-])O)(P(=O)([O-])O)Cn1c[nH+]cc1.[Na+].OC(P(=O)(O)[O-])(P(=O)([O-])O)Cn1cc[nH+]c1.[Na+].O.O.O.OC(P(=O)(O)[O-])(P(=O)([O-])O)Cn1c[nH+]cc1.[Na+].O.O.O.OP(=O)(C(O)(P(=O)(O)[O-])Cn1cc[nH+]c1)O
• Title of publication: Zoledronate complexes. II. <i>catena</i>-Poly[[tetraaquabis[hemihydrogen μ~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']bis[μ~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'']trisodium] dihydrate]
• Authors of publication: Freire, Eleonora; Vega, Daniel R.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m122 - m126
• a: 9.069 ± 0.0018 Å
• b: 11.309 ± 0.002 Å
• c: 12.594 ± 0.003 Å
• α: 115.58 ± 0.03°
• β: 98.86 ± 0.03°
• γ: 99.76 ± 0.03°
• Cell volume: 1110 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes