Information card for entry 7213245

Structure parameters

• Common name: 4-(triphenylmethyl)benzoic acid nitrobenzene clathrate
• Formula: C29 H22.5 N0.5 O3
• Calculated formula: C28.5 H20 O2.5
• 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: 7.34 ± 0.002 Å
• b: 8.982 ± 0.002 Å
• c: 18.366 ± 0.004 Å
• α: 89.33 ± 0.03°
• β: 86.14 ± 0.03°
• γ: 67.55 ± 0.03°
• Cell volume: 1116.4 ± 0.5 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: 0.1446
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2718
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No