Information card for entry 4512555

Structure parameters

• Formula: C48 H54 N2 O4
• Calculated formula: C48 H54 N2 O4
• SMILES: [O-]C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]CC(C)C.[NH3+]C(C)(C)C
• Title of publication: Chirality Generation in Supramolecular Clusters: Analogues of Octacoordinated Polyhedrons
• Authors of publication: Sasaki, Toshiyuki; Ida, Yoko; Yuge, Tetsuharu; Yamamoto, Atsushi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 658
• a: 13.5015 ± 0.0003 Å
• b: 25.7288 ± 0.0006 Å
• c: 24.7927 ± 0.0006 Å
• α: 90°
• β: 100.818 ± 0.0012°
• γ: 90°
• Cell volume: 8459.4 ± 0.3 ų
• Cell temperature: 213.1 K
• Ambient diffraction temperature: 213.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.421
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No