Information card for entry 1506872

Structure parameters

• Formula: C44 H56 B2 N2
• Calculated formula: C44 H56 B2 N2
• Title of publication: Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative.
• Authors of publication: Wagner, Carl E.; Shea, Kenneth J.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 313 - 316
• a: 12.0028 ± 0.0009 Å
• b: 11.6863 ± 0.0008 Å
• c: 13.3982 ± 0.001 Å
• α: 90°
• β: 107.782 ± 0.001°
• γ: 90°
• Cell volume: 1789.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No