Information card for entry 4035225

Structure parameters

• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c12c(cccc1)c1cc3c4ccccc4c4ccccc4c3cc1c1ccccc21
• Title of publication: Nonlinear Polyfused Aromatics with Extended π-Conjugation from Phenanthrotriphenylene, Tetracene, and Pentacene: Syntheses, Crystal Packings, and Properties.
• Authors of publication: Kumar, Sushil; Huang, Ding-Chi; Venkateswarlu, Samala; Tao, Yu-Tai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11614 - 11622
• a: 9.3146 ± 0.0003 Å
• b: 14.9831 ± 0.0005 Å
• c: 6.5062 ± 0.0002 Å
• α: 90°
• β: 100.657 ± 0.002°
• γ: 90°
• Cell volume: 892.35 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No