Information card for entry 4500033

Structure parameters

• Formula: C78 H54
• Calculated formula: C78 H54
• SMILES: c1c(ccc(c1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c2ccccc2)c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Structural Features in Crystals of Derivatives of Benzene with Multiple Contiguous Phenyl Substituents
• Authors of publication: Gagnon, Eric; Maris, Thierry; Arseneault, Pierre-Marc; Maly, Kenneth E.; Wuest,James D
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Pages of publication: 648 - 657
• a: 16.1583 ± 0.0005 Å
• b: 27.9471 ± 0.0008 Å
• c: 12.0443 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5438.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No