Information card for entry 5000159

Structure parameters

• Formula: C8 H18 O2
• Calculated formula: C8 H18 O2
• Title of publication: Distortion of "tetrahedral" C~3v~ coordination in the R~3~C‒O moiety due to the reduction of molecular symmetry: X-ray, conformational, and quantum-chemical study
• Authors of publication: Slovokhotov, Yu. L.; Timofeeva, T. V.; Antipin, M. Yu.; Struchkov, Yu. T.
• Journal of publication: Journal of Molecular Structure
• Year of publication: 1984
• Journal volume: 112
• Journal issue: 1-2
• Pages of publication: 127 - 140
• a: 8.181 ± 0.005 Å
• b: 11.833 ± 0.007 Å
• c: 10.392 ± 0.006 Å
• α: 90°
• β: 100.17 ± 0.05°
• γ: 90°
• Cell volume: 990.2 ų
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No