Information card for entry 7213238

Structure parameters

• Common name: 4-(triphenylmethyl)benzoic acid chlorobenzene clathrate
• Formula: C29 H22.5 Cl0.5 O2
• Calculated formula: C58 H40 Cl0.5 O4
• Title of publication: 4-Tritylbenzoic acid. A molecular scaffold for wheel-and-axle host‒guest inclusion compounds with a supramolecular axis
• Authors of publication: Jetti, Ram K. R.; Xue, Feng; Mak, Thomas C. W.; Nangia, Ashwini
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1223
• a: 7.31 ± 0.001 Å
• b: 8.994 ± 0.001 Å
• c: 18.454 ± 0.002 Å
• α: 89.19 ± 0.01°
• β: 85.75 ± 0.01°
• γ: 68.23 ± 0.01°
• Cell volume: 1123.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1694
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections: 0.2716
• Weighted residual factors for significantly intense reflections: 0.2204
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No