Information card for entry 7203662

Structure parameters

• Formula: C9 H15 N3 O3 S
• Calculated formula: C9 H15 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccccc1.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: 10.6084 ± 0.0004 Å
• b: 11.3449 ± 0.0005 Å
• c: 10.0582 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1210.52 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.6867 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No