Information card for entry 2300559

Structure parameters

• Formula: C28 H18 N2
• Calculated formula: C28 H18 N2
• SMILES: c12ccccc1c(c1ccccc1n2)/C=C/c1c2c(cccc2)nc2c1cccc2
• Title of publication: An empirical correction for the influence of low-energy contamination
• Authors of publication: Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 1907 - 1913
• a: 13.5559 ± 0.0013 Å
• b: 12.2134 ± 0.0012 Å
• c: 12.6643 ± 0.0012 Å
• α: 90°
• β: 118.834 ± 0.0017°
• γ: 90°
• Cell volume: 1836.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes