Information card for entry 7213244

Structure parameters

• Common name: 4-(triphenylmethyl)benzoic acid bromobenzene clathrate
• Formula: C29 H22.5 Br0.5 O2
• Calculated formula: C28.5 H19 Br0.5 O2
• 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: 7.3066 ± 0.0002 Å
• b: 8.9943 ± 0.0002 Å
• c: 18.4963 ± 0.0005 Å
• α: 89.764 ± 0.001°
• β: 85.946 ± 0.001°
• γ: 67.868 ± 0.001°
• Cell volume: 1122.82 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.2802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No