Information card for entry 4035222

Structure parameters

• Formula: C38 H22
• Calculated formula: C38 H22
• SMILES: c12ccccc1c1cc3c4ccc5ccccc5c4c4ccccc4c3cc1c1ccc3ccccc3c21
• 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: 14.0177 ± 0.0005 Å
• b: 7.74 ± 0.0003 Å
• c: 20.7641 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2252.84 ± 0.14 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0597
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No