Information card for entry 4114517

Structure parameters

• Common name: guanidinium_4'-decylbiphenyl-4-sulfonate
• Formula: C23 H35 N3 O3 S
• Calculated formula: C23 H35 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)c1ccc(cc1)CCCCCCCCCC.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: 7.6689 ± 0.0016 Å
• b: 7.9238 ± 0.0016 Å
• c: 38.321 ± 0.008 Å
• α: 90°
• β: 92.893 ± 0.003°
• γ: 90°
• Cell volume: 2325.7 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No