Information card for entry 7244887

Structure parameters

• Formula: C18 H28 K N O9
• Calculated formula: C18 H28 K N O9
• SMILES: [K]123456([O]7[C@H](C[O]1CC[O]2CC[O]6CC[O]3CC[O]4CC7)c1ccccc1)[O]=N(=O)O5
• Title of publication: VCD spectroscopy reveals conformational changes of chiral crown ethers upon complexation of potassium and ammonium cations
• Authors of publication: Weirich, Luisa; Tusha, Gers; Engelage, Elric; Schäfer, Lars V.; Merten, Christian
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 8.0124 ± 0.0007 Å
• b: 8.0124 ± 0.0007 Å
• c: 33.848 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2173 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No