Information card for entry 4114231

Structure parameters

• Formula: C12 H23 B O S
• Calculated formula: C12 H23 B O S
• SMILES: S(=[O][B]12CC3CC(CC2)CC(C1)C3)(C)C
• Title of publication: The Polyhomologation of 1-Boraadamantane: Mapping the Migration Pathways of a Propagating Macrotricyclic Trialkylborane
• Authors of publication: Carl E. Wagner; Jang-Seob Kim; Kenneth J. Shea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12179 - 12195
• a: 16.105 ± 0.002 Å
• b: 12.58 ± 0.0016 Å
• c: 13.6124 ± 0.0017 Å
• α: 90°
• β: 114.53 ± 0.002°
• γ: 90°
• Cell volume: 2509 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No