Information card for entry 2013076

Structure parameters

• Common name: Isozoledronate monosodium
• Chemical name: Monosodium [1-hydroxy-2-(1H-imidazol-3-ium-4-yl)ethane-1,1-diyl]bis(phosphonate) tetrahydrate
• Formula: C5 H17 N2 Na O11 P2
• Calculated formula: C5 H17 N2 Na O11 P2
• SMILES: [nH]1c[nH+]cc1CC1(O)P(=O)(O[Na](OP1(=O)O)([OH2])([OH2])[OH2])O.O
• Title of publication: Monosodium [1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-4-yl)ethane-1,1-diyl]bis(phosphonate) tetrahydrate (monosodium isozoledronate)
• Authors of publication: Gossman, William L.; Wilson, Scott R.; Oldfield, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m599 - m600
• a: 6.6664 ± 0.0019 Å
• b: 6.6765 ± 0.0019 Å
• c: 15.5711 ± 0.0018 Å
• α: 84.075 ± 0.004°
• β: 82.803 ± 0.005°
• γ: 85.776 ± 0.005°
• Cell volume: 682.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes