Information card for entry 4318538

Structure parameters

• Formula: C6 H12 B N O3
• Calculated formula: C6 H12 B N O3
• SMILES: [B]123OCC[N]3(CCO1)CCO2
• Title of publication: Experimental and Theoretical Study of the Transannular Intramolecular Interaction and Cage Effect in the Atrane Framework of Boratrane and 1-Methylsilatrane
• Authors of publication: Alexander A. Korlyukov; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Valerii N. Kirin; Eugenii A. Chernyshev; Sergei P. Knyazev
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5043 - 5051
• a: 11.3003 ± 0.0018 Å
• b: 6.5544 ± 0.0013 Å
• c: 9.618 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 712.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No