Information card for entry 4110213

Structure parameters

• Common name: guanidinium sulfonate clathrate
• Formula: C16 H23 N3 O3 S
• Calculated formula: C16 H23 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1cc(ccc1)C.C(=[NH2+])(N)N.c1(ccc(C)cc1)C
• Title of publication: Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders
• Authors of publication: Matthew J. Horner; K. Travis Holman; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14640 - 14660
• a: 7.4439 ± 0.0005 Å
• b: 11.6454 ± 0.0007 Å
• c: 21.0703 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.5 ± 0.2 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: 0.0966
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No