Information card for entry 4026041

Structure parameters

• Formula: C33 H40 N4 O5 S2
• Calculated formula: C33 H39 N4 O5 S2
• Title of publication: N-Tosylpyrrolidine Calix[4]pyrrole: Synthesis and Ion Binding Studies
• Authors of publication: Sung Kuk Kim; Dustin E. Gross; Dong-Gyu Cho; Vincent M. Lynch; Jonathan L. Sessler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1005 - 1012
• a: 12.817 ± 0.003 Å
• b: 17.885 ± 0.006 Å
• c: 13.861 ± 0.005 Å
• α: 90°
• β: 98.261 ± 0.011°
• γ: 90°
• Cell volume: 3144.4 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2844
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No