Information card for entry 4504859

Structure parameters

• Formula: C78 H72 Br2 Li2 O6 P6
• Calculated formula: C78 H72 Br2 Li2 O6 P6
• SMILES: c1(ccccc1)P(c1ccccc1)(=O)CCP(=O)(c1ccccc1)c1ccccc1.[Br-].c1(ccccc1)P(=O)(c1ccccc1)CCP(c1ccccc1)(c1ccccc1)=O.[Li+].[Li+].c1(ccccc1)P(=O)(c1ccccc1)CCP(=O)(c1ccccc1)c1ccccc1.[Br-]
• Title of publication: A Novel 2-D Honeycomb-like Lithium Coordination Polymer Containing 42-Membered Rings
• Authors of publication: Liu, Xi; Guo,; Liu, Bin; Chen, Wen-Tong; Huang, Jin-Shun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 841
• a: 13.7913 ± 0.0013 Å
• b: 13.7913 ± 0.0013 Å
• c: 11.728 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1931.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No