Information card for entry 2019406

Structure parameters

• Chemical name: Bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol
• Formula: C42 H57 Cl7 N2 O3
• Calculated formula: C42 H57 Cl7 N2 O3
• SMILES: C1CCCCC1[NH2+]C1CCCCC1.Oc1c(cc(cc1)Cl)Cl.[O-]c1c(cc(Cl)cc1Cl)Cl.C1CCCCC1[NH2+]C1CCCCC1.[O-]c1c(cc(cc1)Cl)Cl
• Title of publication: A hydrogen-bonded three-component complex: bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol
• Authors of publication: Cai, Xiao-Qing; Jin, Zhi Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 207 - 209
• a: 10.604 ± 0.001 Å
• b: 10.604 ± 0.001 Å
• c: 39.96 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4493.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 91
• Hermann-Mauguin space group symbol: P 41 2 2
• Hall space group symbol: P 4w 2c
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes