Information card for entry 4506776

Structure parameters

• Chemical name: three-butanol solvate di-cloroform solvate monohydrate
• Formula: C167 H211 Cl9 N32 O76
• Calculated formula: C167 H211 Cl9 N32 O76
• SMILES: [NH2+](Cc1c(O)c2cc(c1O)C(c1cc(C(c3cc(C(c4cc(C2CC)c(O)c(c4O)C[NH2+]CCC)CC)c(O)c(c3O)C[NH2+]CCC)CC)c(O)c(c1O)C[NH2+]CCC)CC)CCC.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1cc(cc(N(=O)=O)c1[O-])N(=O)=O.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].OCCCC.OCCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• Title of publication: Binding Modes of Nonspherical Anions toN-Alkylammonium Resorcinarenes in the Solid State
• Authors of publication: Beyeh, N. Kodiah; Cetina, Mario; Rissanen, Kari
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4919
• a: 15.635 ± 0.002 Å
• b: 19.086 ± 0.002 Å
• c: 34.414 ± 0.004 Å
• α: 102.069 ± 0.006°
• β: 95.145 ± 0.006°
• γ: 96.104 ± 0.006°
• Cell volume: 9919 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.225
• Residual factor for significantly intense reflections: 0.1438
• Weighted residual factors for significantly intense reflections: 0.3655
• Weighted residual factors for all reflections included in the refinement: 0.4294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No