Information card for entry 4027381

Structure parameters

• Chemical name: Bis(tris-[3-(tert-butyl-diphenyl-silanyloxy)-diphenyl]-phenylmethyl) -ethynylethyne
• Formula: C138 H138 O6 Si6
• Calculated formula: C138 H138 O6 Si6
• SMILES: C(#CC(c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)C#CC(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)c1cccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• 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: 13.0434 ± 0.0003 Å
• b: 14.8934 ± 0.0007 Å
• c: 16.8459 ± 0.0008 Å
• α: 71.822 ± 0.001°
• β: 74.263 ± 0.003°
• γ: 71.997 ± 0.003°
• Cell volume: 2901.1 ± 0.2 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No