Information card for entry 4109894

Structure parameters

• Formula: C56 H72 O18
• Calculated formula: C56 H68 O18
• SMILES: c1c2c(cc(c1[C@H](c1cc(c(cc1OC)OC)[C@H](c1cc(c(cc1OC)OC)[C@@H](c1cc(c(cc1OC)OC)[C@@H]2CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)OC)OC.CC(=O)OCC
• Title of publication: Nitrosonium Complexes of Resorc[4]arenes: Spectral, Kinetic, and Theoretical Studies
• Authors of publication: Bruno Botta; Ilaria D'Acquarica; Giuliano Delle Monache; Laura Nevola; Danila Tullo; Franco Ugozzoli; Marco Pierini
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11202 - 11212
• a: 12.264 ± 0.009 Å
• b: 14.08 ± 0.002 Å
• c: 8.444 ± 0.001 Å
• α: 101.07 ± 0.008°
• β: 88.617 ± 0.006°
• γ: 108.563 ± 0.009°
• Cell volume: 1355.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No