Information card for entry 2231986

Structure parameters

• Chemical name: [(4-Dimethylamino-2-methyl-5-phenylfuran-3-yl)methyl]diethylmethylazanium iodide
• Formula: C19 H29 I N2 O
• Calculated formula: C19 H29 I N2 O
• SMILES: [I-].o1c(c(c(c1c1ccccc1)N(C)C)C[N+](CC)(CC)C)C
• Title of publication: [(4-Dimethylamino-2-methyl-5-phenylfuran-3-yl)methyl]diethylmethylazanium iodide
• Authors of publication: Ayvazyan, Armen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2693
• a: 17.905 ± 0.004 Å
• b: 7.2458 ± 0.0014 Å
• c: 15.732 ± 0.003 Å
• α: 90°
• β: 94.84 ± 0.03°
• γ: 90°
• Cell volume: 2033.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes