Information card for entry 4126715

Structure parameters

• Formula: C29 H37 O2
• Calculated formula: C29 H37 O2
• Title of publication: Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers.
• Authors of publication: Fokin, Andrey A.; Zhuk, Tatyana S.; Blomeyer, Sebastian; Pérez, Cristóbal; Chernish, Lesya V.; Pashenko, Alexander E.; Antony, Jens; Vishnevskiy, Yury V.; Berger, Raphael J. F.; Grimme, Stefan; Logemann, Christian; Schnell, Melanie; Mitzel, Norbert W.; Schreiner, Peter R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.4074 ± 0.0004 Å
• b: 13.5526 ± 0.0006 Å
• c: 14.7595 ± 0.0006 Å
• α: 90°
• β: 102.749 ± 0.002°
• γ: 90°
• Cell volume: 2030.46 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No