Information card for entry 4133239

Structure parameters

• Formula: C26 H33 Cl
• Calculated formula: C26 H33 Cl
• SMILES: Clc1cc(cc(C23CC4CC(CC(C4)C3)C2)c1)C12CC3CC(CC(C3)C2)C1
• 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: 11.3602 ± 0.0013 Å
• b: 21.871 ± 0.002 Å
• c: 32.332 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8033.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No