Information card for entry 4027380

Structure parameters

• Chemical name: tert-Butyl-[3-(1,1-diphenyl-prop-2-ynyl)-phenoxy]-diphenyl-silane
• Formula: C37 H34 O Si
• Calculated formula: C37 H34 O Si
• SMILES: c1c(cccc1C(C#C)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: Synthesis and Evaluation of Molecular Rotors with Large and Bulky tert-Butyldiphenylsilyloxy-Substituted Trityl Stators
• Authors of publication: Rafael Arcos-Ramos; Braulio Rodríguez-Molina; Margarita Romero; J. Manuel Méndez-Stivalet; María Eugenia Ochoa; Pedro I. Ramírez-Montes; Rosa Santillan; Miguel A. Garcia-Garibay; Norberto Farfán
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6887 - 6894
• a: 14.2314 ± 0.0012 Å
• b: 12.007 ± 0.0011 Å
• c: 17.6949 ± 0.0018 Å
• α: 90°
• β: 95.164 ± 0.005°
• γ: 90°
• Cell volume: 3011.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2523
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No