Information card for entry 4119706

Structure parameters

• Formula: C36 H24 N2 O4
• Calculated formula: C36 H24 N2 O4
• SMILES: c1(ccc(cc1)c1ccccc1c1ccccc1c1ccccc1c1ccccc1c1ccc(cc1)N(=O)=O)N(=O)=O
• 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: 9.651 ± 0.003 Å
• b: 10.5 ± 0.003 Å
• c: 14.641 ± 0.005 Å
• α: 100.437 ± 0.004°
• β: 96.487 ± 0.004°
• γ: 109.124 ± 0.003°
• Cell volume: 1354.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No