Information card for entry 2213177

Structure parameters

• Chemical name: 2-[(2-furylmethyl)sulfanyl]-1H-3,1-benzimidazol-3-ium chloride dihydrate
• Formula: C12 H15 Cl N2 O3 S
• Calculated formula: C12 H15 Cl N2 O3 S
• SMILES: S(c1[nH]c2ccccc2[nH+]1)Cc1occc1.O.O.[Cl-]
• Title of publication: 2-[(2-Furylmethyl)sulfanyl]-1<i>H</i>-3,1-benzimidazol-3-ium chloride dihydrate
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Nihat Şireci; Hasan Küçükbay; Canan Kazak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2433 - o2433
• a: 7.0649 ± 0.0006 Å
• b: 21.5994 ± 0.0017 Å
• c: 9.552 ± 0.0007 Å
• α: 90°
• β: 97.925 ± 0.006°
• γ: 90°
• Cell volume: 1443.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes