Information card for entry 4501831

Structure parameters

• Formula: C2.54 H4.57 Cl0.13 N0.13 O1.4
• Calculated formula: C2.53968 H4.57143 Cl0.126984 N0.126984 O1.39683
• SMILES: O1CCOCCOCCOCCOCCOCC1.O(c1ccc([NH3+])cc1)CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reversible Phase Transition of the 1:1 Complexes of 18-Crown-6 with 4-Ethoxyanilinium Perchlorate
• Authors of publication: Ge, Jia-Zhen; Fu, Xue-Qun; Hang, Tian; Ye, Qiong; Xiong, Ren-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3632
• a: 21.183 ± 0.009 Å
• b: 14.357 ± 0.006 Å
• c: 17.091 ± 0.008 Å
• α: 90°
• β: 110.073 ± 0.007°
• γ: 90°
• Cell volume: 4882 ± 4 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: 0.0926
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No