Information card for entry 4133241

Structure parameters

• Formula: C37 H51 Br
• Calculated formula: C37 H51 Br
• 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: 10.086 ± 0.002 Å
• b: 34.47 ± 0.007 Å
• c: 9.927 ± 0.002 Å
• α: 90°
• β: 94.27 ± 0.03°
• γ: 90°
• Cell volume: 3441.7 ± 1.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No