Information card for entry 4063839

Structure parameters

• Chemical name: Ge2Si3Mes6
• Formula: C54 H66 Ge2 Si3
• Calculated formula: C54 H66 Ge2 Si3
• SMILES: [Ge]123[Si]([Ge]1([Si]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[Si]3(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Tuning the Gap: Electronic Properties and Radical-Type Reactivities of Heteronuclear [1.1.1]Propellanes of Heavier Group 14 Elements
• Authors of publication: Nied, Dominik; Oña-Burgos, Pascual; Klopper, Wim; Breher, Frank
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1419
• a: 8.497 ± 0.0017 Å
• b: 26.976 ± 0.005 Å
• c: 41.646 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9546 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No