Information card for entry 7114809

Structure parameters

• Formula: C18.33 H20.33 Cl0.33 N2 O3
• Calculated formula: C18.3333 H20.3333 Cl0.333333 N2 O3
• Title of publication: Substituent effects on aromatic interactions in the solid state
• Authors of publication: Adams, Harry; Bernad Jr., Pablo L.; Hembury, Guy A.; Hunter, Christopher A.; McCabe, James F.; Eggleston, Drake S.; Haltiwanger, R. Curtis; Livingstone, David J.; D. M. Harris, Kenneth; Kariuki, Benson M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1500
• a: 12.782 ± 0.005 Å
• b: 14.751 ± 0.006 Å
• c: 15.297 ± 0.006 Å
• α: 117.47 ± 0.008°
• β: 92.146 ± 0.008°
• γ: 95.081 ± 0.008°
• Cell volume: 2538.9 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.198
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No