Information card for entry 2017671

Structure parameters

• Chemical name: Diaquabis[dihydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato- κ^2^<i>O</i>,<i>O</i>']magnesium(II)
• Formula: C10 H22 Mg N4 O16 P4
• Calculated formula: C10 H22 Mg N4 O16 P4
• SMILES: [Mg]12([OH2])(OP(=O)(C(Cn3cc[nH+]c3)(O)P(=O)(O1)O)O)(OP(=O)(C(Cn1cc[nH+]c1)(O)P(O2)(O)=O)O)[OH2]
• 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: 7.468 ± 0.0015 Å
• b: 8.439 ± 0.0017 Å
• c: 9.819 ± 0.002 Å
• α: 105.11 ± 0.03°
• β: 111.98 ± 0.03°
• γ: 97.04 ± 0.03°
• Cell volume: 537 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1514
• 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