Information card for entry 2224282

Structure parameters

• Chemical name: 4-[(2-Chloroethyl)amino]quinolinium chloride monohydrate
• Formula: C11 H14 Cl2 N2 O
• Calculated formula: C11 H14 Cl2 N2 O
• SMILES: ClCCNc1cc[nH+]c2c1cccc2.[Cl-].O
• Title of publication: 4-[(2-Chloroethyl)amino]quinolinium chloride monohydrate
• Authors of publication: de Souza, Marcus V. N.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3120 - o3121
• a: 18.7513 ± 0.0007 Å
• b: 14.103 ± 0.0005 Å
• c: 4.606 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes