Information card for entry 7203654

Structure parameters

• Formula: C13 H19 N3 O4 S
• Calculated formula: C13 H19 N3 O4 S
• SMILES: S(=O)(=O)([O-])c1cccc2ccccc12.O.NC(=[NH2+])N(C)C
• 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: 11.094 ± 0.0002 Å
• b: 10.685 ± 0.0002 Å
• c: 12.71 ± 0.0003 Å
• α: 90°
• β: 102.954 ± 0.001°
• γ: 90°
• Cell volume: 1468.29 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No