Information card for entry 2311586

Structure parameters

• Chemical name: 2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium 3,5-dinitrobenzoate
• Formula: C18 H22 N4 O6 S
• Calculated formula: C18 H22 N4 O6 S
• SMILES: c12C(CCC(c1[nH+]c(N)s2)(C)C)(C)C.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-]
• Title of publication: Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).
• Authors of publication: Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: Pt 2
• Pages of publication: 167 - 174
• a: 17.3232 ± 0.0006 Å
• b: 5.84087 ± 0.00017 Å
• c: 21.0876 ± 0.0008 Å
• α: 90°
• β: 109.875 ± 0.004°
• γ: 90°
• Cell volume: 2006.61 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No