Information card for entry 4021422

Structure parameters

• Formula: C32.7 H38.05 N5.35 O6
• Calculated formula: C32.7 H38.05 N5.35 O6
• SMILES: N#CC.c1(ccccc1/[NH+]=C/c1c([O-])c(ccc1[O-])/C=[NH+]/c1c(cccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Title of publication: N-Salicylideneanilines: Tautomers for Formation of Hydrogen-Bonded Capsules, Clefts, and Chains
• Authors of publication: Marc Sauer; Charles Yeung; Jonathan H. Chong; Brian O. Patrick; Mark J. MacLachlan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 775 - 788
• a: 12.825 ± 0.004 Å
• b: 13.091 ± 0.004 Å
• c: 20.892 ± 0.005 Å
• α: 106.189 ± 0.009°
• β: 102.618 ± 0.009°
• γ: 93.606 ± 0.008°
• Cell volume: 3258.3 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2421
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.3417
• Weighted residual factors for all reflections included in the refinement: 0.3923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No