Information card for entry 4133236

Structure parameters

• Formula: C59 H80 O
• Calculated formula: C59 H80 O
• SMILES: C(=O)(c1cc(cc(c1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3)c1cc(cc(c1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3.CCCCCC
• 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: 29.0474 ± 0.0007 Å
• b: 11.7153 ± 0.0003 Å
• c: 13.2128 ± 0.0003 Å
• α: 90°
• β: 97.585 ± 0.0012°
• γ: 90°
• Cell volume: 4456.96 ± 0.19 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: 0.0555
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No