Information card for entry 4502823

Structure parameters

• Common name: 1Me
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-methylphenoxy)methylbenzenes
• Formula: C36 H42 O3
• Calculated formula: C36 H42 O3
• SMILES: O(c1ccc(cc1)C)Cc1c(c(c(c(c1CC)COc1ccc(cc1)C)CC)COc1ccc(cc1)C)CC
• Title of publication: Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 169
• a: 10.3507 ± 0.0007 Å
• b: 19.1256 ± 0.0012 Å
• c: 15.2676 ± 0.0012 Å
• α: 90°
• β: 96.584 ± 0.007°
• γ: 90°
• Cell volume: 3002.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2135
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No