Information card for entry 7201931

Structure parameters

• Formula: C29 H23 N
• Calculated formula: C29 H23 N
• SMILES: c12c3c(c1cccc2c1c(cc(cc1C)C)C)cccc3c1c(cc(cc1)C#N)C
• Title of publication: Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations
• Authors of publication: Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 2686 - 2694
• a: 8.3064 ± 0.0013 Å
• b: 32.077 ± 0.004 Å
• c: 8.3998 ± 0.0016 Å
• α: 90°
• β: 108.092 ± 0.011°
• γ: 90°
• Cell volume: 2127.4 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1136
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No