Information card for entry 7234424

Structure parameters

• Formula: C53 H36 Cl2 N4 O2
• Calculated formula: C52.999 H35.998 Cl1.998 N4 O2
• Title of publication: 4-Diphenylamino-phenyl substituted pyrazine: nonlinear optical switching by protonation
• Authors of publication: Liang Xu; Hai Zhu; Guankui Long; Jun Zhao; Dongsheng Li; Rakesh Ganguly; Yongxin Li; Qing-Hua Xu; Qichun Zhang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 9191 - 9196
• a: 16.7483 ± 0.0017 Å
• b: 8.8132 ± 0.0011 Å
• c: 28.185 ± 0.003 Å
• α: 90°
• β: 95.889 ± 0.003°
• γ: 90°
• Cell volume: 4138.3 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1935
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.3381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No