Information card for entry 1507303

Structure parameters

• Formula: C28 H38 O4 S2
• Calculated formula: C28 H38 O4 S2
• Title of publication: Variable ion selectivity in [N.3.3](1,3,5)crownophanes: the "breathing" process.
• Authors of publication: Xu, Jianwei; Lai, Yee-Hing; Wang, Weiling
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2781 - 2784
• a: 12.8069 ± 0.0003 Å
• b: 14.125 ± 0.0004 Å
• c: 15.489 ± 0.0004 Å
• α: 66.3 ± 0.001°
• β: 86.481 ± 0.001°
• γ: 87.683 ± 0.001°
• Cell volume: 2560.4 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No