Information card for entry 7231451

Structure parameters

• Formula: C30 H32 N4 O3
• Calculated formula: C30 H32 N4 O3
• Title of publication: Structure-property analysis of julolidine-based nonlinear optical chromophores for the optimization of microscopic and macroscopic nonlinearity.
• Authors of publication: Wu, Jieyun; Wang, Wen; Wang, Nan; He, Juan; Deng, Guowei; Li, Zhonghui; Zhang, Xiaoling; Xiao, Hongyan; Chen, Kaixin
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 36
• Pages of publication: 23606 - 23615
• a: 11.085 ± 0.002 Å
• b: 12.074 ± 0.003 Å
• c: 20.89 ± 0.004 Å
• α: 93.358 ± 0.002°
• β: 90.469 ± 0.004°
• γ: 104.074 ± 0.003°
• Cell volume: 2706.6 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No