Information card for entry 4117107

Structure parameters

• Formula: C38 H74 Li4 N2 O4 Si2
• Calculated formula: C38 H74 Li4 N2 O4 Si2
• SMILES: [Li]123([N]4([Si]([C]52=[C]21([Li]([N]1([Li]62([C]23([Li]4[O]3CCCC3)=[C]6([Si]1(C)C)C2(C)C)[O]1CCCC1)C(C)(C)C)[O]1CCCC1)C5(C)C)(C)C)C(C)(C)C)[O]1CCCC1
• Title of publication: Dimeric [3,3-Dimethyl-2-(trimethylsilyl)cyclopropenyl]- lithium-Tetramethylethylenediamine: Distortion of the Cyclopropenyl Geometry Due to Strong Rehybridization at the Lithiated Carbon
• Authors of publication: Klas Sorger; Paul von Ragué Schleyer; Dietmar Stalke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 1086 - 1091
• a: 17.108 ± 0.005 Å
• b: 15.575 ± 0.004 Å
• c: 17.236 ± 0.004 Å
• α: 90°
• β: 102.95 ± 0.03°
• γ: 90°
• Cell volume: 4476 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1339
• Weighted residual factors for significantly intense reflections: 0.1207
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No