Information card for entry 7102128

Structure parameters

• Formula: C75 H88.5 N1.5 O6.13
• Calculated formula: C74.98 H88.465 N1.5 O6.128
• 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: 14.1227 ± 0.0006 Å
• b: 21.6227 ± 0.001 Å
• c: 23.5476 ± 0.001 Å
• α: 107.818 ± 0.001°
• β: 92.452 ± 0.001°
• γ: 102.207 ± 0.001°
• Cell volume: 6646.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No