Information card for entry 7217216

Structure parameters

• Chemical name: 1-(anthracen-9-yl)pyrene
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c1cccc2cc3ccccc3c(c12)c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: C‒H⋯H‒C and C‒H⋯π contacts aid transformation of dimeric to monomeric anthracene in the solid state
• Authors of publication: Nagarajan, Kalaivanan; Rajagopal, Shinaj K.; Hariharan, Mahesh
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 8946
• a: 17.06 ± 0.0014 Å
• b: 29.727 ± 0.003 Å
• c: 7.9426 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4028 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No