Information card for entry 4126716

Structure parameters

• Formula: C26 H34 O2
• Calculated formula: C26 H34 O2
• SMILES: [C@]12([C@@H]3[C@H]4[C@@H]5[C@@H]([C@H]1C[C@@H](C5)C3)O[C@@H](C2)C4)[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]([C@H]1C[C@@H](C5)C3)O[C@@H](C2)C4.[C@@]12([C@H]3[C@@H]4[C@H]5[C@H]([C@@H]1C[C@H](C5)C3)O[C@H](C2)C4)[C@]12[C@H]3[C@@H]4[C@H]5[C@H]([C@@H]1C[C@H](C5)C3)O[C@H](C2)C4
• 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: 10.3572 ± 0.0011 Å
• b: 13.5376 ± 0.0018 Å
• c: 12.8603 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No