Information card for entry 4000068

Structure parameters

• Common name: 98296
• Formula: C26 H32 N6 O6 S2
• Calculated formula: C26 H32 N6 O6 S2
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].Cc1cccc2c1cccc2C.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: 7.308 ± 0.0004 Å
• b: 7.4666 ± 0.0005 Å
• c: 15.0563 ± 0.0009 Å
• α: 90.319 ± 0.001°
• β: 97.553 ± 0.001°
• γ: 118.995 ± 0.001°
• Cell volume: 710.08 ± 0.08 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: 0.0842
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.1938
• Weighted residual factors for significantly intense reflections: 0.1692
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No