Information card for entry 7226454

Structure parameters

• Common name: [BIM+][SA-]
• Chemical name: benzimidazolium salicylate
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: O=C([O-])c1c(O)cccc1.[nH]1c[nH+]c2c1cccc2
• 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: 7.3538 ± 0.0004 Å
• b: 6.7 ± 0.0004 Å
• c: 24.9855 ± 0.0015 Å
• α: 90°
• β: 95.147 ± 0.002°
• γ: 90°
• Cell volume: 1226.08 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No