Information card for entry 8106452

Structure parameters

• Formula: C60 H72 N2 O12
• Calculated formula: C60 H72 N2 O12
• SMILES: [NH+](CCC)(CCC)CCC.c1(c(cccc1)C(=O)O)c1c(cccc1)C(=O)O.[NH+](CCC)(CCC)CCC.O=C([O-])c1c(cccc1)c1c(cccc1)C(=O)O.O=C([O-])c1c(cccc1)c1c(cccc1)C(=O)O
• Title of publication: Crystal structure of tripropylammonium 2′-carboxy-[1,1′-biphenyl]-2-carboxylate – [1,1′-biphenyl]-2,2′-dicarboxylic acid (2/1), C60H72N2O12
• Authors of publication: Wu, Xiangxiang; Zai, Yanbing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 117 - 119
• a: 9.6569 ± 0.0004 Å
• b: 10.9361 ± 0.0004 Å
• c: 13.8551 ± 0.0006 Å
• α: 113.198 ± 0.003°
• β: 95.632 ± 0.004°
• γ: 91.114 ± 0.003°
• Cell volume: 1335.72 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No