Information card for entry 7215797

Structure parameters

• Formula: C17 H30 Cl2 N2 O10
• Calculated formula: C17 Cl2 N2 O10
• SMILES: Cl(=O)(=O)(=O)[O-].Clc1c([NH3+])cccn1.O1CCOCCOCCOCCOCCOCC1
• Title of publication: Positions of amino groups on ammonium salts tunes the conformations of crown ethers: crystal structures, Hirshfeld surfaces and spectroscopic studies
• Authors of publication: Luo, Yang-Hui; Wu, Dong-En; Song, Wen-Tao; Ge, Shu-Wang; Sun, Bai-Wang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5319
• a: 12.222 ± 0.002 Å
• b: 14.09 ± 0.003 Å
• c: 13.8 ± 0.003 Å
• α: 90°
• β: 98.09 ± 0.03°
• γ: 90°
• Cell volume: 2352.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2458
• Residual factor for significantly intense reflections: 0.2083
• Weighted residual factors for significantly intense reflections: 0.5162
• Weighted residual factors for all reflections included in the refinement: 0.5438
• Goodness-of-fit parameter for all reflections included in the refinement: 3.505
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No