Information card for entry 7246758

Structure parameters

• Chemical name: decaphenylbiphenyl nitrobenzene solvate
• Formula: C78 H55 N O2
• Calculated formula: C78 H55 N O2
• 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: 11.0348 ± 0.0005 Å
• b: 11.8689 ± 0.0005 Å
• c: 23.7364 ± 0.001 Å
• α: 87.797 ± 0.002°
• β: 87.113 ± 0.002°
• γ: 65.626 ± 0.002°
• Cell volume: 2827.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No