Information card for entry 4124968

Structure parameters

• Formula: C41 H51 Br O8 Si4
• Calculated formula: C41 H51 Br O8 Si4
• SMILES: BrC.[Si]1(Oc2c(c3O[Si](Oc4c(c5O[Si](Oc6c(c7O[Si](Oc8c(c(O1)c1Cc2cc3Cc4cc5Cc6cc7Cc8c1)C)(C)C)C)(C)C)C)(C)C)C)(C)C
• Title of publication: Enclathration and Confinement of Small Gases by the Intrinsically 0D Porous Molecular Solid, Me,H,SiMe2.
• Authors of publication: Kane, Christopher M.; Banisafar, Arash; Dougherty, Timothy P.; Barbour, Leonard J.; Holman, K. Travis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4377 - 4392
• a: 23.781 ± 0.003 Å
• b: 8.3577 ± 0.001 Å
• c: 42.317 ± 0.005 Å
• α: 90°
• β: 98.998 ± 0.002°
• γ: 90°
• Cell volume: 8307.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No