Information card for entry 7102129

Structure parameters

• Formula: C75.76 H89.68 Cl0.16 N1.84 O6
• Calculated formula: C75.76 H89.68 Cl0.16 N1.84 O6
• Title of publication: Binding of an acetonitrile molecule inside the ethereal cavity of a hexaarylbenzene-based receptor via a synergy of C-H...O/C-H...pi interactions.
• Authors of publication: Shukla, Ruchi; Lindeman, Sergey V; Rathore, Rajendra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 36
• Pages of publication: 3717 - 3719
• a: 11.1865 ± 0.0006 Å
• b: 40.7401 ± 0.0019 Å
• c: 42.484 ± 0.002 Å
• α: 90°
• β: 95.967 ± 0.001°
• γ: 90°
• Cell volume: 19256.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No