Information card for entry 7233888

Structure parameters

• Formula: C5 H6 I N3 O2
• Calculated formula: C5 H6 I N3 O2
• Title of publication: Strong enhancement of second harmonic generation in nonlinear optical crystals: 2-amino-3-nitropyridinium halides (Cl, Br, I)
• Authors of publication: Tianliang Chen; Zhihua Sun; Xitao Liu; Jinyun Wang; Yuelan Zhou; Chengmin Ji; Shuquan Zhang; Lina Li; Zhong-Ning Chen; Junhua Luo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 8723 - 8728
• a: 6.702 ± 0.003 Å
• b: 9.243 ± 0.004 Å
• c: 13.476 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No