Information card for entry 4114520

Structure parameters

• Common name: guanidinium_4'-hexylbiphenyl-4-sulfonate
• Formula: C19 H27 N3 O3 S
• Calculated formula: C19 H27 N3 O3 S
• SMILES: NC(=[NH2+])N.S(=O)(=O)([O-])c1ccc(c2ccc(cc2)CCCCCC)cc1
• Title of publication: Structural Characterization of Crystalline Ternary Inclusion Compounds at the Air-Water Interface
• Authors of publication: David J. Plaut; Stephen M. Martin; Kristian Kjaer; Markus J. Weygand; Meir Lahav; Leslie Leiserowitz; Isabelle Weissbuch; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15922 - 15934
• a: 7.4862 ± 0.0011 Å
• b: 7.6555 ± 0.0012 Å
• c: 33.449 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No