Information card for entry 2227910

Structure parameters

• Chemical name: 2-Methylbenzimidazolium thiocyanate–2-methylbenzimidazole (1/1)
• Formula: C17 H17 N5 S
• Calculated formula: C17 H17 N5 S
• SMILES: [nH]1c([nH+]c2ccccc12)C.[nH]1c(nc2c1cccc2)C.[S-]C#N
• Title of publication: 2-Methylbenzimidazolium thiocyanate–2-methylbenzimidazole (1/1)
• Authors of publication: A. Shaker, Shayma; Khaledi, Hamid; Mohd Ali, Hapipah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2291
• a: 11.0952 ± 0.0007 Å
• b: 6.9664 ± 0.0004 Å
• c: 21.4195 ± 0.0013 Å
• α: 90°
• β: 100.745 ± 0.001°
• γ: 90°
• Cell volume: 1626.56 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes