Information card for entry 4120064

Structure parameters

• Formula: C48 H50 Ge S2
• Calculated formula: C48 H50 Ge S2
• SMILES: [Ge](Sc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Sc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Dispersion Forces and Counterintuitive Steric Effects in Main Group Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues with Sub-90° Interligand Bond Angles
• Authors of publication: Brian D. Rekken; Thomas M. Brown; James C. Fettinger; Felicitas Lips; Heikki M. Tuononen; Rolfe H. Herber; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10134 - 10148
• a: 13.5253 ± 0.0007 Å
• b: 18.4563 ± 0.001 Å
• c: 16.0363 ± 0.0009 Å
• α: 90°
• β: 95.412 ± 0.003°
• γ: 90°
• Cell volume: 3985.2 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes