Information card for entry 7203658

Structure parameters

• Formula: C12 H23 N3 O4 S
• Calculated formula: C12 H23 N3 O4 S
• SMILES: S(=O)(=O)([O-])C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.NC(=[NH2+])NC
• Title of publication: Structural manipulation through control of hydrogen bonding faces: the effects of cation substitution on the guanidinium sulfonate structure
• Authors of publication: Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Warren, John E.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 931
• a: 13.045 ± 0.0002 Å
• b: 13.718 ± 0.0002 Å
• c: 17.847 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3193.74 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No