Information card for entry 7116259

Structure parameters

• Common name: Dipropylammonium perchlorate 18-crown-6
• Formula: C18 H40 Cl N O10
• Calculated formula: C18 H40 Cl N O10
• SMILES: Cl(=O)(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1.[NH2+](CCC)CCC
• Title of publication: A host-guest inclusion compound for reversible switching of quadratic nonlinear optical properties.
• Authors of publication: Ji, Chengmin; Sun, Zhihua; Zhang, Shuquan; Zhao, Sangen; Chen, Tianliang; Tang, Yuanyuan; Luo, Junhua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2298 - 2300
• a: 10.031 ± 0.006 Å
• b: 15.109 ± 0.009 Å
• c: 16.199 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0482
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No