Information card for entry 7234422

Structure parameters

• Formula: C44 H32 N4
• Calculated formula: C44 H32 N4
• SMILES: c1(ccccc1)N(c1ccccc1)c1ccc(cc1)c1c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)nc2ccccc2n1
• 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: 10.9996 ± 0.0004 Å
• b: 15.5466 ± 0.0007 Å
• c: 20.7794 ± 0.001 Å
• α: 97.458 ± 0.003°
• β: 104.211 ± 0.003°
• γ: 109.487 ± 0.003°
• Cell volume: 3159 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2432
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No