Information card for entry 4115519

Structure parameters

• Common name: bis(guanidinium) 4,4'-diphenyletherdisulfonate, mesitylene, methanol clathrate
• Formula: C24 H36 N6 O8 S2
• Calculated formula: C24 H36 N6 O8 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)Oc1ccc(S(=O)(=O)[O-])cc1.NC(=[NH2+])N.[NH2+]=C(N)N.OC.c1(cc(cc(c1)C)C)C
• 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: 7.5839 ± 0.0004 Å
• b: 14.228 ± 0.0008 Å
• c: 27.7485 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.2 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No