Information card for entry 4126364

Structure parameters

• Chemical name: Tri(3,5-di-tert-butylphenyl)methane
• Formula: C43 H64
• Calculated formula: C43 H64
• SMILES: C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.
• Authors of publication: Rösel, Sören; Quanz, Henrik; Logemann, Christian; Becker, Jonathan; Mossou, Estelle; Cañadillas-Delgado, Laura; Caldeweyher, Eike; Grimme, Stefan; Schreiner, Peter R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 22
• Pages of publication: 7428 - 7431
• a: 19.8599 ± 0.0003 Å
• b: 19.8599 ± 0.0003 Å
• c: 19.8599 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7833.1 ± 0.2 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 2
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.1702 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No