Information card for entry 4110221

Structure parameters

• Common name: guanidinium sulfonate clathrate
• Formula: C15 H20 Cl N5 O5 S
• Calculated formula: C15 H20 Cl N5 O5 S
• SMILES: Clc1ccc(S(=O)(=O)[O-])cc1.NC(=[NH2+])N.O=N(=O)c1cccc(N(C)C)c1
• 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: 7.4688 ± 0.0015 Å
• b: 12.316 ± 0.002 Å
• c: 20.948 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1926.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No