Information card for entry 2229495

Structure parameters

• Chemical name: 4-iodoanilinium perchlorate‒18-crown-6 (1/1)
• Formula: C18 H31 Cl I N O10
• Calculated formula: C18 H31 Cl I N O10
• SMILES: C1COCCOCCOCCOCCOCCO1.Ic1ccc([NH3+])cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 4-Iodoanilinium perchlorate 18-crown-6 clathrate
• Authors of publication: Zhang, Yi; Zhao, Min-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o596
• a: 15.8805 ± 0.0011 Å
• b: 11.3878 ± 0.0011 Å
• c: 12.6754 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2292.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes