Information card for entry 7244888

Structure parameters

• Formula: C24 H32 K N O9
• Calculated formula: C24 H32 K N O9
• SMILES: [K]123456([O]7[C@H](c8ccccc8)[C@H]([O]5CC[O]4CC[O]3CC[O]2CC[O]1CC7)c1ccccc1)[O]=N(=O)O6
• 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: 9.6493 ± 0.0004 Å
• b: 11.3747 ± 0.0005 Å
• c: 23.4471 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.5 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292.8 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No