Information card for entry 2233046

Structure parameters

• Common name: calcium acamprosate form B
• Chemical name: poly[bis(μ~3~-4-acetamidopropanesulfonato)calcium]
• Formula: C10 H20 Ca N2 O8 S2
• Calculated formula: C10 H20 Ca N2 O8 S2
• SMILES: S(=O)(=O)(CCCNC(=O)C)[O-].[Ca+2].N(CCCS(=O)(=O)[O-])C(=O)C
• Title of publication: Calcium acamprosate: a triclinic polymorph
• Authors of publication: Maccaroni, Elisabetta; Panzeri, Walter; Malpezzi, Luciana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1736 - m1737
• a: 5.5372 ± 0.0004 Å
• b: 8.1487 ± 0.0006 Å
• c: 9.7578 ± 0.0007 Å
• α: 69.159 ± 0.001°
• β: 84.305 ± 0.002°
• γ: 89.329 ± 0.002°
• Cell volume: 409.31 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes