Information card for entry 4024346

Structure parameters

• Common name: 00437a
• Formula: C14 H20 B N
• Calculated formula: C14 H20 B N
• SMILES: [B]12(CC3CC(C1)CC(C3)C2)[n]1ccccc1
• 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: 8.4404 ± 0.0013 Å
• b: 6.8469 ± 0.001 Å
• c: 10.5269 ± 0.0016 Å
• α: 90°
• β: 104.712 ± 0.003°
• γ: 90°
• Cell volume: 588.41 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No