Information card for entry 4113649

Structure parameters

• Formula: C40 H72 K O10 Si4
• Calculated formula: C40 H72 K O10 Si4
• SMILES: c1c2cccc1[Si](C)(O[Si](c1cc(ccc1)[Si](O[Si]2(C)C)(C)C)(C)C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Electron Transfer between Two Silyl-Substituted Phenylene Rings: EPR/ENDOR Spectra, DFT Calculations, and Crystal Structure of the One-Electron Reduction Compound of a Di(m-silylphenylenedisiloxane)
• Authors of publication: Cosmina Dutan; Sylvie Choua; Théo Berclaz; Michel Geoffroy; Nicolas Mézailles; Audrey Moores; Louis Ricard; Pascal Le Floch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4487 - 4494
• a: 10.268 ± 0.005 Å
• b: 10.604 ± 0.005 Å
• c: 11.829 ± 0.005 Å
• α: 72.95 ± 0.005°
• β: 87.14 ± 0.005°
• γ: 81.82 ± 0.005°
• Cell volume: 1218.8 ± 1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No