Information card for entry 2017462

Structure parameters

• Chemical name: Poly[[μ~2~-aqua[μ~3~-1-hydroxy-2-(1<i>H</i>,3<i>H</i>-imidazol-3-ium-1- yl)ethylidenediphosphonato]potassium(I)] monohydrate]
• Formula: C5 H13 K N2 O9 P2
• Calculated formula: C5 H13 K N2 O9 P2
• SMILES: [K+].P(=O)([O-])(O)C(P(=O)(O)[O-])(O)Cn1c[nH+]cc1.O.O
• Title of publication: Zoledronate complexes. I. Poly[[μ~2~-aqua[μ~3~-1-hydroxy-2-(1<i>H</i>,3<i>H</i>-imidazol-3-ium-1-yl)ethylidenediphosphonato]potassium(I)] monohydrate]
• 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: 1
• Pages of publication: m13 - m16
• a: 6.961 ± 0.0014 Å
• b: 7.038 ± 0.0014 Å
• c: 13.322 ± 0.003 Å
• α: 94.82 ± 0.02°
• β: 103.75 ± 0.03°
• γ: 92.58 ± 0.02°
• Cell volume: 630.3 ± 0.2 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: 0.0281
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes