Information card for entry 2237845

Structure parameters

• Chemical name: 3,4,5-Trimethoxy-4'-methylbiphenyl
• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: COc1cc(cc(c1OC)OC)c1ccc(cc1)C
• Title of publication: 3,4,5-Trimethoxy-4'-methylbiphenyl
• Authors of publication: Lahtinen, Manu; Nättinen, Kalle; Nummelin, Sami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o810 - o811
• a: 8.4669 ± 0.0002 Å
• b: 15.0636 ± 0.0003 Å
• c: 21.4516 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2735.98 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes