Information card for entry 4114518

Structure parameters

• Common name: guanidinium_4'-methylbiphenyl-4-sulfonate
• Formula: C14 H17 N3 O3 S
• Calculated formula: C14 H17 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(c2ccc(C)cc2)cc1.NC(=[NH2+])N
• 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: 11.902 ± 0.003 Å
• b: 7.5617 ± 0.0016 Å
• c: 34.13 ± 0.007 Å
• α: 90°
• β: 94.679 ± 0.005°
• γ: 90°
• Cell volume: 3061.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No