Information card for entry 2311588

Structure parameters

• Chemical name: Bis(2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium) succinate‒2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium hydrogen succinate 4,4,7,7-tetramethyl-3a,5,6,7a-tetrahydrobenzothiazol-2-ylamine (1/1)
• Formula: C26 H42 N4 O4 S2
• Calculated formula: C26 H42 N4 O4 S2
• 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: 8.9437 ± 0.0003 Å
• b: 14.7253 ± 0.0004 Å
• c: 11.2676 ± 0.0004 Å
• α: 90°
• β: 100.493 ± 0.003°
• γ: 90°
• Cell volume: 1459.11 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No