Information card for entry 4318652

Structure parameters

• Formula: C7 H15 N O3 Si
• Calculated formula: C7 H15 N O3 Si
• SMILES: [Si]123(OCC[N]3(CCO1)CCO2)C
• 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: 7.5663 ± 0.0001 Å
• b: 12.0408 ± 0.0002 Å
• c: 9.621 ± 0.0001 Å
• α: 90°
• β: 91.74 ± 0.001°
• γ: 90°
• Cell volume: 876.11 ± 0.02 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No