Information card for entry 4000076

Structure parameters

• Common name: bis(guanidinium)(4,4'-biphenyldisulfonate).3(2,6-dimethylnaphthalene)
• Formula: C25 H28 N3 O3 S
• Calculated formula: C25 H28 N3 O3 S
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].Cc1ccc2c(c1)ccc(c2)C.Cc1ccc2c(c1)ccc(c2)C.Cc1ccc2c(c1)ccc(c2)C.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: 7.5382 ± 0.0005 Å
• b: 25.5444 ± 0.0016 Å
• c: 11.9693 ± 0.0008 Å
• α: 90°
• β: 92.656 ± 0.001°
• γ: 90°
• Cell volume: 2302.3 ± 0.3 ų
• Cell temperature: 173 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No