Information card for entry 2008350

Structure parameters

• Chemical name: 3,4-Dihydro-1H-isoquinoline-2-carbamoyl-3-methylimidazolium Iodide
• Formula: C14 H16 I N3 O
• Calculated formula: C14 H16 I N3 O
• SMILES: [I-].n1(c[n+](cc1)C)C(=O)N1CCc2ccccc2C1
• Title of publication: 3-Methyl-1-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)imidazolium iodide
• Authors of publication: Batey, Robert A.; Yoshina-Ishii, Chiaki; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 615 - 618
• a: 13.2974 ± 0.0006 Å
• b: 7.9474 ± 0.0004 Å
• c: 27.3988 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2895.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes