Information card for entry 7234423

Structure parameters

• Formula: C46 H36 N4
• Calculated formula: C46 H36 N4
• SMILES: c1(ccccc1)N(c1ccccc1)c1ccc(cc1)c1c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)nc2cc(C)c(C)cc2n1
• 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: 6.3955 ± 0.0013 Å
• b: 19.271 ± 0.004 Å
• c: 28.78 ± 0.006 Å
• α: 90°
• β: 93.751 ± 0.006°
• γ: 90°
• Cell volume: 3539.5 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• 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: 0.2386
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No