Information card for entry 4512871

Structure parameters

• Common name: TB
• Chemical name: 3,3,5,5-Tetrakis(2,6-dimethyl-4-methoxyphenyl)biphenyl-decalin
• Formula: C58 H68 O4
• Calculated formula: C58 H68 O4
• SMILES: COc1cc(C)c(c(c1)C)c1cc(cc(c2cc(cc(c3c(cc(cc3C)OC)C)c2)c2c(cc(OC)cc2C)C)c1)c1c(cc(OC)cc1C)C.C1C2C(CCCC2)CCC1
• 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: 24.471 ± 0.012 Å
• b: 15.774 ± 0.012 Å
• c: 12.252 ± 0.007 Å
• α: 90°
• β: 92.565 ± 0.016°
• γ: 90°
• Cell volume: 4725 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No