Information card for entry 4029662

Structure parameters

• Formula: C48 H34 N4
• Calculated formula: C48 H34 N4
• SMILES: n1c2c(c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc(c2nc2c1cccc2)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Controlling the charge transfer in d-a-d chromophores based on pyrazine derivatives.
• Authors of publication: Lu, Xuefeng; Fan, Suhua; Wu, Jinhong; Jia, Xiaowei; Wang, Zhong-Sheng; Zhou, Gang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6480 - 6489
• a: 9.841 ± 0.005 Å
• b: 10.425 ± 0.005 Å
• c: 19.35 ± 0.01 Å
• α: 78.097 ± 0.007°
• β: 89.125 ± 0.007°
• γ: 73.819 ± 0.007°
• Cell volume: 1863.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No