Information card for entry 4108769

Structure parameters

• Chemical name: 9,10,11,12,13,14-Hexaphenylbenzo[h]naphtho[2,3-f]quinoline carbon disulfide solvate
• Formula: C57.33 H37 N S0.67
• Calculated formula: C57.335 H37 N S0.67
• Title of publication: Configurationally Stable Longitudinally Twisted Polycyclic Aromatic Compounds
• Authors of publication: Robert S. Walters; Christina M. Kraml; Neal Byrne; Douglas M. Ho; Qian Qin; Frederick J. Coughlin; Stefan Bernhard; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16435 - 16441
• a: 13.1255 ± 0.0007 Å
• b: 12.2959 ± 0.0004 Å
• c: 27.6935 ± 0.0015 Å
• α: 90°
• β: 115.011 ± 0.001°
• γ: 90°
• Cell volume: 4050.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1245
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No