Information card for entry 4029663

Structure parameters

• Formula: C48 H34 N4
• Calculated formula: C48 H34 N4
• SMILES: n1c2c(c3ccccc3c(c2ncc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)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: 10.685 ± 0.002 Å
• b: 11.672 ± 0.003 Å
• c: 15.495 ± 0.003 Å
• α: 71.759 ± 0.003°
• β: 83.525 ± 0.004°
• γ: 79.61 ± 0.004°
• Cell volume: 1802 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No