Information card for entry 4115500

Structure parameters

• Common name: bis(guanidinium)-1,4-benzenedisulfonate, benzene clathrate
• Formula: C13 H17 N3 O3 S
• Calculated formula: C13 H17 N3 O3 S
• 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: 7.6465 ± 0.0006 Å
• b: 11.6218 ± 0.0009 Å
• c: 17.625 ± 0.0013 Å
• α: 90°
• β: 96.211 ± 0.001°
• γ: 90°
• Cell volume: 1557.1 ± 0.2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No