Information card for entry 2212338

Structure parameters

• Chemical name: Poly[aqua(μ~3~-3,5-dinitrosalicylato)calcium(II)]
• Formula: C7 H4 Ca N2 O8
• Calculated formula: C7 H4 Ca N2 O8
• SMILES: c1([O-])c(N(=O)=O)cc(N(=O)=O)cc1C([O-])=[O].[Ca+2].O
• Title of publication: Poly[aqua(μ~3~-3,5-dinitrosalicylato)calcium(II)]
• Authors of publication: Wen-Dong Song; Xian-Xia Guo; Chao-Hua Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m399 - m401
• a: 12.6381 ± 0.0004 Å
• b: 6.665 ± 0.0003 Å
• c: 12.4126 ± 0.0005 Å
• α: 90°
• β: 109.391 ± 0.002°
• γ: 90°
• Cell volume: 986.24 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes