Information card for entry 4119705

Structure parameters

• Formula: C40 H36 N2
• Calculated formula: C40 H36 N2
• SMILES: N(C)(c1ccc(c2c(c3c(c4c(c5c(c6ccc(N(C)C)cc6)cccc5)cccc4)cccc3)cccc2)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: 19.116 ± 0.007 Å
• b: 8.748 ± 0.003 Å
• c: 19.44 ± 0.007 Å
• α: 90°
• β: 115.425 ± 0.004°
• γ: 90°
• Cell volume: 2936 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No