Information card for entry 2020660

Structure parameters

• Chemical name: Bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenolate 2,4-dichlorophenol tetrahydrofuran disolvate
• Formula: C34 H50 Cl6 N2 O5
• Calculated formula: C34 H50 Cl6 N2 O5
• Title of publication: The hydrogen-bonded complex bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenol‒2,4-dichlorophenolate tetrahydrofuran disolvate containing a chiral <i>R</i>~5~^3^(10) hydrogen-bonded ring as a supramolecular synthon
• Authors of publication: Cai, Xiao-Qing; Tian, Bei; Zhang, Jian-Nan; Jin, Zhi-Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 720 - 723
• a: 14.8441 ± 0.0012 Å
• b: 13.2872 ± 0.0011 Å
• c: 21.0311 ± 0.0015 Å
• α: 90°
• β: 105.191 ± 0.003°
• γ: 90°
• Cell volume: 4003.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes