Information card for entry 4024347

Structure parameters

• Common name: 01011a
• Formula: C16 H28 B N
• Calculated formula: C16 H28 B N
• SMILES: [N]12(CCC(CC1)CC2)[B]12CC3CC(C1)CC(C2)C3
• Title of publication: 1-Pyridine- and 1-Quinuclidine-1-boraadamantane as Models for Derivatives of 1-Borabicyclo[2.2.2]octane. Experimental and Theoretical Evaluation of the B-N Fragment as a Polar Isosteric Substitution for the C-C Group in Liquid Crystal Compounds
• Authors of publication: Piotr Kaszynski; Serhii Pakhomov; Mikhail E. Gurskii; Sergey Yu. Erdyakov; Zoya A. Starikova; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Victor G. Young; Yurii N. Bubnov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1709 - 1720
• a: 6.6529 ± 0.0003 Å
• b: 10.6665 ± 0.0006 Å
• c: 19.3817 ± 0.001 Å
• α: 90°
• β: 94.689 ± 0.003°
• γ: 90°
• Cell volume: 1370.78 ± 0.12 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: 0.0671
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No