Information card for entry 4115518

Structure parameters

• Common name: bis(guanidinium) 4,4'-diphenyletherdisulfonate, acetonitrile clathrate
• Formula: C20 H29 N9 O7 S2
• Calculated formula: C20 H29 N9 O7 S2
• SMILES: S(=O)(=O)([O-])c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1.[NH2+]=C(N)N.NC(=[NH2+])N.N#CC.N#CC.N#CC
• Title of publication: The Generality of Architectural Isomerism in Designer Inclusion Frameworks
• Authors of publication: K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4421 - 4431
• a: 7.4659 ± 0.0004 Å
• b: 13.7874 ± 0.0008 Å
• c: 29.0841 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No