Information card for entry 2227009

Structure parameters

• Chemical name: Tetrabutylammonium <i>N</i>-benzoyl-6-nitro-1,3-benzothiazol-2-aminide
• Formula: C30 H44 N4 O3 S
• Calculated formula: C30 H44 N4 O3 S
• SMILES: s1c(N=C([O-])c2ccccc2)nc2c1cc(N(=O)=O)cc2.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetrabutylammonium <i>N</i>-benzoyl-6-nitro-1,3-benzothiazol-2-aminide
• Authors of publication: Nguyen, Quynh Pham Bao; Kang, Sung Ok; Kim, Taek Hyeon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1970
• a: 7.9234 ± 0.0007 Å
• b: 25.059 ± 0.002 Å
• c: 15.4916 ± 0.0014 Å
• α: 90°
• β: 97.699 ± 0.002°
• γ: 90°
• Cell volume: 3048.2 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes