Information card for entry 2227290

Structure parameters

• Chemical name: 2-(1,2,3,4-Tetrahydro-1-naphthyl)imidazolium chloride monohydrate
• Formula: C13 H17 Cl N2 O
• Calculated formula: C13 H17 Cl N2 O
• SMILES: [Cl-].[nH]1cc[nH+]c1C1CCCc2c1cccc2.O
• Title of publication: 2-(1,2,3,4-Tetrahydro-1-naphthyl)imidazolium chloride monohydrate
• Authors of publication: Bruni, Bruno; Bartolucci, Gianluca; Ciattini, Samuele; Coran, Silvia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2321
• a: 9.8299 ± 0.0001 Å
• b: 12.6671 ± 0.0002 Å
• c: 10.5375 ± 0.0002 Å
• α: 90°
• β: 92.666 ± 0.001°
• γ: 90°
• Cell volume: 1310.67 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes