Information card for entry 4119704

Structure parameters

• Formula: C38 H30
• Calculated formula: C38 H30
• SMILES: Cc1ccc(cc1)c1ccccc1c1ccccc1c1ccccc1c1ccccc1c1ccc(cc1)C
• Title of publication: The Role of Arene-Arene Interactions in the Folding of ortho-Phenylenes
• Authors of publication: Sanyo M. Mathew; James T. Engle; Christopher J. Ziegler; C. Scott Hartley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6714 - 6722
• a: 8.894 ± 0.004 Å
• b: 16.142 ± 0.008 Å
• c: 18.242 ± 0.009 Å
• α: 90°
• β: 92.309 ± 0.006°
• γ: 90°
• Cell volume: 2617 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No