Information card for entry 2015121

Structure parameters

• Common name: Calcium Benzoate
• Chemical name: catena-poly[[[diaquacalcium(I)]-μ-aqua-μ-benzoato-κ^4^O:O,O':O'] benzoate]
• Formula: C14 H16 Ca O7
• Calculated formula: C14 H16 Ca O7
• SMILES: [Ca+2].[O-]C(=O)c1ccccc1.O.O.O.c1(ccccc1)C(=O)[O-]
• Title of publication: Triaquabenzoatocalcium(II) monobenzoate: coordination polymer chains linked into a two-dimensional framework by hydrogen bonds
• Authors of publication: Senkovska, Irena; Thewalt, Ulf
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m448 - m449
• a: 7.3004 ± 0.001 Å
• b: 32.252 ± 0.004 Å
• c: 6.5364 ± 0.0007 Å
• α: 90°
• β: 91.145 ± 0.015°
• γ: 90°
• Cell volume: 1538.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes