Information card for entry 4116665

Structure parameters

• Formula: C16 H24
• Calculated formula: C16 H24
• SMILES: C12(CCC1)C1(CCC1)C1(C32CCC3)CCC1
• Title of publication: A New Rotane Family: Synthesis, Structure, Conformation, and Dynamics of [3.4]-, [4.4]-, [5.4]-, and [6.4]Rotane1
• Authors of publication: Lutz Fitjer; Christoph Steeneck; Said Gaini-Rahimi; Ulrike Schröder; Karl Justus; Peter Puder; Martin Dittmer; Carla Hassler; Jörg Weiser; Mathias Noltemeyer; Markus Teichert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 317 - 328
• a: 13.619 ± 0.003 Å
• b: 8.23 ± 0.002 Å
• c: 12.452 ± 0.003 Å
• α: 90°
• β: 115.24 ± 0.03°
• γ: 90°
• Cell volume: 1262.4 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No