Information card for entry 7117168

Structure parameters

• Common name: 2-Methylbenzimidazolium Sulfate
• Formula: C16 H18 N4 O4 S
• Calculated formula: C16 H18 N4 O4 S
• SMILES: Cc1[nH]c2ccccc2[nH+]1.O=S(=O)([O-])[O-].Cc1[nH]c2ccccc2[nH+]1
• Title of publication: Supramolecular imidazolium frameworks: direct analogues of metal azolate frameworks with charge-inverted node-and-linker structure
• Authors of publication: Cristina Mottillo; Tomislav Friscic
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8924
• a: 17.398 ± 0.003 Å
• b: 7.4436 ± 0.0011 Å
• c: 14.051 ± 0.002 Å
• α: 90°
• β: 105.38 ± 0.001°
• γ: 90°
• Cell volume: 1754.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No