Information card for entry 2206649

Structure parameters

• Common name: Mercapto-N-phenylformimidoyl-1-ethyl-3-(2-morpholinoethyl)benzimidazoliniuum inner salt
• Chemical name: [1-ethyl-3-(2-morpholinoethyl)benzimidazolio](phenylimino)methanethiolate
• Formula: C22 H26 N4 O S
• Calculated formula: C22 H26 N4 O S
• SMILES: [S-]C(=Nc1ccccc1)c1n(c2c([n+]1CCN1CCOCC1)cccc2)CC
• Title of publication: Mercapto-<i>N</i>-phenylformimidoyl-1-ethyl-3-(2-morpholinoethyl)benzimidazolinium inner salt
• Authors of publication: Mehmet Akkurt; Selvi Karaca; Hasan Küçükbay; Ülkü Yılmaz; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2875 - o2877
• a: 8.9037 ± 0.0016 Å
• b: 9.1916 ± 0.0015 Å
• c: 13.95 ± 0.002 Å
• α: 105.927 ± 0.012°
• β: 91.443 ± 0.013°
• γ: 110.871 ± 0.014°
• Cell volume: 1016.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No