Information card for entry 4506272

Structure parameters

• Formula: C32 H20 Ba5 N2 O24
• Calculated formula: C32 H20 Ba5 N2 O24
• SMILES: C(=O)(c1ccccc1C(=O)[O-])[O-].C(=O)([O-])c1ccccc1C(=O)[O-].[Ba+2].O.C(=O)(c1ccccc1C(=O)[O-])[O-].C(=O)([O-])c1ccccc1C(=O)[O-].O.[Ba+2].O=N([O-])=O.[Ba+2].[Ba+2].O=N([O-])=O.[Ba+2]
• Title of publication: A Series of Ca(II) or Ba(II) Inorganic‒Organic Hybrid Frameworks Based on Aromatic Polycarboxylate Ligands with the Inorganic M‒O‒M (M = Ca, Ba) Connectivity from 1D to 3D
• Authors of publication: Zhang, Xin; Huang, Yuan-Yuan; Zhang, Ming-Jian; Zhang, Jian; Yao, Yuan-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3231
• a: 7.3226 ± 0.0003 Å
• b: 10.6546 ± 0.0007 Å
• c: 13.0172 ± 0.001 Å
• α: 90.89 ± 0.006°
• β: 90.587 ± 0.005°
• γ: 103.798 ± 0.005°
• Cell volume: 986.07 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No