Information card for entry 4114230

Structure parameters

• Formula: C13 H23 B O
• Calculated formula: C13 H23 B O
• SMILES: [O]1([B]23CC4CC(C2)CC(C3)C4)CCCC1
• 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: 13.4244 ± 0.0007 Å
• b: 19.1277 ± 0.001 Å
• c: 9.5488 ± 0.0005 Å
• α: 90°
• β: 102.48 ± 0.001°
• γ: 90°
• Cell volume: 2394 ± 0.2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No