Information card for entry 2017672

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aquacalcium(II)]-μ~3~-[hydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato]- κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>'']
• Formula: C5 H10 Ca N2 O8 P2
• Calculated formula: C5 H10 Ca N2 O8 P2
• SMILES: [Ca+2].O=P(O)([O-])C(P(=O)([O-])[O-])(O)Cn1cc[nH+]c1.O
• Title of publication: Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C~5~H~9~N~2~O~7~P~2~)~2~(H~2~O)~2~] and [Ca(C~5~H~8~N~2~O~7~P~2~)(H~2~O)]~<i>n~</i>
• 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: 6
• Pages of publication: m166 - m170
• a: 13.7027 ± 0.0015 Å
• b: 7.0429 ± 0.0008 Å
• c: 11.004 ± 0.0012 Å
• α: 90°
• β: 94.007 ± 0.01°
• γ: 90°
• Cell volume: 1059.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes