Information card for entry 4027379

Structure parameters

• Chemical name: bis([3-(tert-butyl-diphenyl-silanyloxy)-diphenyl]-phenylmethyl)-ethynylethyne
• Formula: C74 H66 O2 Si2
• Calculated formula: C74 H66 O2 Si2
• SMILES: c1(cccc(c1)C(c1ccccc1)(c1ccccc1)C#CC#CC(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(C(C)(C)C)c1ccccc1
• 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: 16.6789 ± 0.0003 Å
• b: 9.6995 ± 0.0002 Å
• c: 18.7844 ± 0.0004 Å
• α: 90°
• β: 98.08 ± 0.001°
• γ: 90°
• Cell volume: 3008.72 ± 0.1 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: 0.1465
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No