Information card for entry 4133251

Structure parameters

• Formula: C114 H158 O3
• Calculated formula: C114 H158 O3
• Title of publication: Probing the Delicate Balance between Pauli Repulsion and London Dispersion with Triphenylmethyl Derivatives.
• Authors of publication: Rösel, Sören; Becker, Jonathan; Allen, Wesley D.; Schreiner, Peter R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14421 - 14432
• a: 25.9425 ± 0.0018 Å
• b: 15.1325 ± 0.001 Å
• c: 25.2819 ± 0.0017 Å
• α: 90°
• β: 103.379 ± 0.0019°
• γ: 90°
• Cell volume: 9655.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No