Information card for entry 4512869

Structure parameters

• Common name: TB
• Chemical name: 3,3,5,5-Tetrakis(2,6-dimethyl-4-methoxyphenyl)biphenyl
• Formula: C48 H50 O4
• Calculated formula: C48 H50 O4
• SMILES: COc1cc(c(c(c1)C)c1cc(cc(c1)c1cc(cc(c2c(cc(cc2C)OC)C)c1)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)C
• Title of publication: Tetraarylbiphenyl as a New Lattice Inclusion Host by Structure Reductionism: Shape and Size Complementarity Based on Torsional Flexibility
• Authors of publication: Neogi, Ishita; Bajpai, Alankriti; Savitha, Govardhan; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2129
• a: 11.545 ± 0.003 Å
• b: 14.082 ± 0.004 Å
• c: 23.811 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3871.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No