Information card for entry 7246759

Structure parameters

• Chemical name: decaphenylbiphenyl toluene solvate
• Formula: C79 H58
• Calculated formula: C79 H58
• Title of publication: How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?
• Authors of publication: R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 13359 - 13375
• a: 11.0605 ± 0.0003 Å
• b: 11.8611 ± 0.0003 Å
• c: 23.6616 ± 0.0006 Å
• α: 88.391 ± 0.001°
• β: 86.937 ± 0.001°
• γ: 65.319 ± 0.001°
• Cell volume: 2816.5 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No