Information card for entry 7224404

Structure parameters

• Formula: C45 H50 N2 O11
• Calculated formula: C45 H50 N2 O11
• SMILES: O=n1ccc(cc1)C.O=n1ccc(cc1)C.OC.Oc1c2cc(c(O)c1)C(c1cc(C(c3cc(C(c4cc(C2C)c(O)cc4O)C)c(O)cc3O)C)c(O)cc1O)C
• Title of publication: Conformational changes in Cmethyl-resorcinarene pyridine N-oxide inclusion complexes in the solid state
• Authors of publication: Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4971
• a: 11.6839 ± 0.0004 Å
• b: 13.6838 ± 0.0006 Å
• c: 14.7557 ± 0.0006 Å
• α: 67.409 ± 0.004°
• β: 89.351 ± 0.003°
• γ: 67.249 ± 0.004°
• Cell volume: 1982.39 ± 0.17 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0431
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No