Information card for entry 2221053

Structure parameters

• Chemical name: 2,2'-(Heptane-1,7-diyl)dibenzimidazolium chloride nitrate monohydrate
• Formula: C21 H28 Cl N5 O4
• Calculated formula: C21 H28 Cl N5 O4
• SMILES: c1cccc2c1[nH]c(CCCCCCCc1[nH]c3c(cccc3)[nH+]1)[nH+]2.N(=O)(=O)[O-].O.[Cl-]
• Title of publication: 2,2'-(Heptane-1,7-diyl)dibenzimidazolium chloride nitrate monohydrate
• Authors of publication: Zeng, Jin-Ping; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o620
• a: 24.462 ± 0.01 Å
• b: 5.102 ± 0.002 Å
• c: 18.21 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes