Information card for entry 2019907

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aquacalcium(II)]-μ-aqua-μ~3~-<i>DL</i>-proline-μ~2~-<i>DL</i>-proline]
• Formula: C10 H22 Br2 Ca N2 O6
• Calculated formula: C10 H22 Br2 Ca N2 O6
• SMILES: [Ca+2].[O-]C(=O)[C@@H]1CCC[NH2+]1.[O-]C(=O)[C@H]1CCC[NH2+]1.O.O.[Br-].[Br-]
• Title of publication: One- and two-dimensional polymers from proline and calcium bromide
• Authors of publication: Lamberts, Kevin; Şerb, Mihaela-Diana; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 13.5177 ± 0.0013 Å
• b: 7.8151 ± 0.0007 Å
• c: 16.3815 ± 0.0016 Å
• α: 90°
• β: 105.988 ± 0.001°
• γ: 90°
• Cell volume: 1663.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes