Information card for entry 2012774

Structure parameters

• Chemical name: 1-Methyl-1H-imidazo[5,4-f]quinolin-6-ium chloride monohydrate
• Formula: C11 H12 Cl N3 O
• Calculated formula: C11 H12 Cl N3 O
• SMILES: n1(C)cnc2ccc3[nH+]cccc3c12.[Cl-].O
• Title of publication: 1-Methyl-1<i>H</i>-imidazo[4,5-<i>f</i>]quinolin-6-ium chloride monohydrate
• Authors of publication: Kettmann, Viktor; Lokaj, Jan; Milata, Viktor; Saloň, Jozef; Hasan, Mohamed Mahmoud Mohamed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o365 - o366
• a: 7.544 ± 0.005 Å
• b: 9.084 ± 0.006 Å
• c: 9.152 ± 0.008 Å
• α: 72.65 ± 0.06°
• β: 66.61 ± 0.05°
• γ: 76.96 ± 0.07°
• Cell volume: 545.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.137
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes