Information card for entry 4110219

Structure parameters

• Common name: guanidinium sulfonate clathrate
• Formula: C16 H20 Br N5 O3 S
• Calculated formula: C16 H20 Br N5 O3 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.NC(=[NH2+])N.N(c1ccc(cc1)C#N)(C)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: 21.0695 ± 0.0019 Å
• b: 12.6553 ± 0.0012 Å
• c: 7.4141 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1976.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No