Information card for entry 4133253

Structure parameters

• Formula: C110 H78 O2
• Calculated formula: C110 H78 O2
• SMILES: C(OOC(c1cc(cc(c1)c1ccccc1)c1ccccc1)(c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1)(c1cc(cc(c1)c1ccccc1)c1ccccc1)(c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1
• 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: 11.309 ± 0.0005 Å
• b: 13.9251 ± 0.0006 Å
• c: 14.1513 ± 0.0006 Å
• α: 119.435 ± 0.0014°
• β: 91.4672 ± 0.0018°
• γ: 97.0346 ± 0.0017°
• Cell volume: 1916.74 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No