Information card for entry 7213246

Structure parameters

• Common name: 4-(triphenylmethyl)benzoic acid, unsolvated form
• Formula: C26 H20 O2
• Calculated formula: C26 H20 O2
• SMILES: C(c1ccc(cc1)C(=O)O)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 7.39 ± 0.002 Å
• b: 15.477 ± 0.002 Å
• c: 33.858 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3872.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.0529
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No