Information card for entry 4105108

Structure parameters

• Formula: C18 H15 B S3
• Calculated formula: C18 H15 B S3
• SMILES: B(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
• Title of publication: Thermodynamic Studies and Hydride Transfer Reactions from a Rhodium Complex to BX3 Compounds
• Authors of publication: Michael T. Mock; Robert G. Potter; Donald M. Camaioni; Jun Li; William G. Dougherty; W. Scott Kassel; Brendan Twamley; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14454 - 14465
• a: 5.8212 ± 0.0008 Å
• b: 24.359 ± 0.003 Å
• c: 11.9665 ± 0.0016 Å
• α: 90°
• β: 94.553 ± 0.004°
• γ: 90°
• Cell volume: 1691.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No