Information card for entry 4000067

Structure parameters

• Common name: Bis(guanidinium) 4,4'-biphenyldisulfonate. (1,2-dimethylnaphthalene) clathrate
• Formula: C13 H16 N3 O3 S
• Calculated formula: C13.75 H10 N3 O3 S
• Title of publication: Shape-Selective Separation of Molecular Isomers with Tunable Hydrogen-Bonded Host Frameworks
• Authors of publication: Pivovar, Adam M.; Holman, K. Travis; Ward, Michael D.
• Journal of publication: Chemistry of Materials
• Year of publication: 2001
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3018
• a: 7.2214 ± 0.001 Å
• b: 7.5155 ± 0.001 Å
• c: 14.9226 ± 0.0019 Å
• α: 88.007 ± 0.002°
• β: 82.683 ± 0.002°
• γ: 61.762 ± 0.002°
• Cell volume: 707.39 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No