Information card for entry 7246757

Structure parameters

• Chemical name: decaphenylbiphenyl
• Formula: C72 H50
• Calculated formula: C72 H50
• SMILES: c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 15.3557 ± 0.0007 Å
• b: 24.0251 ± 0.001 Å
• c: 27.6817 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10212.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• 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: 0.0986
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No