Information card for entry 7117167

Structure parameters

• Common name: Benzimidazolium sulfate
• Formula: C14 H14 N4 O4 S
• Calculated formula: C14 H14 N4 O4 S
• SMILES: [nH]1c[nH+]c2c1cccc2.[O-]S(=O)(=O)[O-].c1[nH]c2c(cccc2)[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: 14.6766 ± 0.0008 Å
• b: 18.8388 ± 0.0014 Å
• c: 11.8862 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3286.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0828
• 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