Information card for entry 4122722

Structure parameters

• Formula: C46 H30 Cl N O4
• Calculated formula: C46 H30 Cl N O4
• Title of publication: Additivity of Substituent Effects in Aromatic Stacking Interactions.
• Authors of publication: Hwang, Jungwun; Li, Ping; Carroll, William R.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14060
• a: 9.6849 ± 0.0009 Å
• b: 11.8004 ± 0.0011 Å
• c: 16.09 ± 0.0015 Å
• α: 80.08 ± 0.002°
• β: 80.09 ± 0.002°
• γ: 80.508 ± 0.002°
• Cell volume: 1766.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No