Information card for entry 2013700

Structure parameters

• Formula: C8 H24 Ca N2 O14 P4
• Calculated formula: C8 H24 Ca N2 O14 P4
• SMILES: C(P([O-])(=O)O)(CCC[NH3+])(O)P(=O)(O)[O-].[Ca+2].C(CCC[NH3+])(O)(P(=O)(O)[O-])P(=O)(O)[O-]
• Title of publication: Alendronate zwitterions bind to calcium cations arranged in columns
• Authors of publication: Fernández, Daniel; Vega, Daniel; Goeta, Andrés
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m543 - m545
• a: 15.9236 ± 0.0007 Å
• b: 12.4044 ± 0.0006 Å
• c: 11.4378 ± 0.0005 Å
• α: 90°
• β: 123.516 ± 0.002°
• γ: 90°
• Cell volume: 1883.59 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes