Information card for entry 7212914

Structure parameters

• Formula: C16 H19 I N2
• Calculated formula: C16 H19 I N2
• SMILES: [n+]1(ccc(cc1)/C=C/c1ccc(cc1)N(C)C)C.[I-]
• Title of publication: Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties
• Authors of publication: Nunzi, Francesca; Fantacci, Simona; Cariati, Elena; Tordin, Elisa; Casati, Nicola; Macchi, Piero
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 36
• Pages of publication: 7652
• a: 8.777 ± 0.002 Å
• b: 34.912 ± 0.007 Å
• c: 6.28 ± 0.001 Å
• α: 90°
• β: 90.459 ± 0.002°
• γ: 90°
• Cell volume: 1924.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No