Information card for entry 2023246

Structure parameters

• Chemical name: 1,3-Dihydro-2<i>H</i>-benzimidazol-2-iminium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C14 H13 N3 O6 S
• Calculated formula: C14 H13 N3 O6 S
• Title of publication: Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-dihydro-2H-benzimidazol-2-iminium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Mukhammadiev, Salmon; Rajabov, Sarvar; Tojiboev, Akmaljon; Ashurov, Jamshid; Murodov, Sardor; Daminova, Shahlo
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 21.03214 ± 0.00018 Å
• b: 8.61349 ± 0.00006 Å
• c: 16.69445 ± 0.00013 Å
• α: 90°
• β: 102.555 ± 0.0008°
• γ: 90°
• Cell volume: 2952.05 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No