Information card for entry 4122721

Structure parameters

• Formula: C48.34 H33 Cl4.02 D1.34 N O4
• Calculated formula: C48.338 H33 Cl4.014 D1.338 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: 16.158 ± 0.003 Å
• b: 15.794 ± 0.003 Å
• c: 16.302 ± 0.003 Å
• α: 90°
• β: 103.762 ± 0.004°
• γ: 90°
• Cell volume: 4040.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No