Information card for entry 2232194

Structure parameters

• Chemical name: 2-(1,3-Benzothiazol-2-yl)guanidin-2-ium acetate
• Formula: C10 H12 N4 O2 S
• Calculated formula: C10 H12 N4 O2 S
• SMILES: c12c(cccc1)nc(NC(=[NH2+])N)s2.C(=O)(C)[O-]
• Title of publication: 2-(1,3-Benzothiazol-2-yl)guanidin-2-ium acetate
• Authors of publication: Horton, Peter N.; Coles, Simon J.; Mohamed, Shaaban K.; El-Remaily, Mahmoud A. A.; Soliman, A. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2920
• a: 12.596 ± 0.002 Å
• b: 11.276 ± 0.002 Å
• c: 8.0936 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1397
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes