Information card for entry 7226457

Structure parameters

• Common name: 2[BIM+][SSA-2]H2O
• Chemical name: Di-benzimidazolium sulfosalicylate monohydrate
• Formula: C21 H20 N4 O7 S
• Calculated formula: C21 H20 N4 O7 S
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)C(=O)[O-])[O-].O.[nH]1c2ccccc2[nH+]c1.[nH]1c2ccccc2[nH+]c1
• Title of publication: Testing the limits of synthon engineering: salts of salicylic and sulfosalicylic acid with nucleobases and derivatives
• Authors of publication: de Vries, Elise J. C.; Kantengwa, Sylvia; Ayamine, Alban; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7573
• a: 9.909 ± 0.002 Å
• b: 9.817 ± 0.002 Å
• c: 22.872 ± 0.005 Å
• α: 90°
• β: 102.12 ± 0.03°
• γ: 90°
• Cell volume: 2175.3 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No