Information card for entry 4027487

Structure parameters

• Common name: 2,4-Bis(4-hydroxy-2,6-dimethylphenyl)-1,5-dimethylbenzene
• Chemical name: 2,4-Bis(4-hydroxy-2,6-dimethylphenyl)-1,5-dimethylbenzene-Benzonitrile
• Formula: C31 H33 N O2
• Calculated formula: C31 H31 N O2
• SMILES: Oc1cc(c(c2c(C)cc(c(c2)c2c(cc(O)cc2C)C)C)c(c1)C)C.C(#N)c1ccccc1
• Title of publication: Crystal Engineering: Lattice Inclusion Based on O-H...O Hydrogen-Bonded Self-Assembly and Guest-Induced Structural Mimicry
• Authors of publication: Alankriti Bajpai; Palani Natarajan; Paloth Venugopalan; Jarugu Narasimha Moorthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7858 - 7865
• a: 8.2078 ± 0.001 Å
• b: 17.596 ± 0.002 Å
• c: 17.918 ± 0.002 Å
• α: 90°
• β: 97.284 ± 0.002°
• γ: 90°
• Cell volume: 2566.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No