Information card for entry 7203659

Structure parameters

• Formula: C13 H25 N3 O4 S
• Calculated formula: C13 H25 N3 O4 S
• SMILES: S(=O)(=O)([O-])C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.NC(=[NH2+])NCC
• 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: 6.894 ± 0.0001 Å
• b: 17.476 ± 0.0004 Å
• c: 14.21 ± 0.0003 Å
• α: 90°
• β: 103.18 ± 0.001°
• γ: 90°
• Cell volume: 1666.92 ± 0.06 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No