Information card for entry 4506273

Structure parameters

• Formula: C18 H14 Ba3 O16
• Calculated formula: C18 H14 Ba3 O16
• SMILES: [Ba+2].[Ba+2].[Ba+2].O=C(c1cc(cc(c1)C(=O)[O-])C(=O)[O-])[O-].[O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].O.O.O.O
• 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: 13.2308 ± 0.0005 Å
• b: 10.2126 ± 0.0006 Å
• c: 17.594 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2377.32 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No