Information card for entry 4000071

Structure parameters

• Common name: bis(guanidinium)(4,4'-biphenyldisulfonate).0.75(1,7-dimethylnaphthalene)
• Formula: C23 H29 N6 O6 S2
• Calculated formula: C14 H20 N6 O6 S2
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].NC(=[NH2+])N.NC(=[NH2+])N
• 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: 6.2313 ± 0.0008 Å
• b: 7.1774 ± 0.001 Å
• c: 14.736 ± 0.002 Å
• α: 78.793 ± 0.002°
• β: 89.763 ± 0.002°
• γ: 86.279 ± 0.002°
• Cell volume: 645.11 ± 0.15 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: 0.0497
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No