Information card for entry 4115499

Structure parameters

• Common name: bis(guanidinium)-1,4-benzenedisulfonate, tetrahydrofuran clathrate
• Formula: C12 H24 N6 O7 S2
• Calculated formula: C12 H24 N6 O7 S2
• 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: 7.5299 ± 0.0006 Å
• b: 12.4646 ± 0.001 Å
• c: 21.4301 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2011.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No