Information card for entry 1554690

Structure parameters

• Formula: C42 H30 N4
• Calculated formula: C42 H30 N4
• SMILES: n1c(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(cc1c1ccc(N(c2ccccc2)c2ccccc2)cc1)C#N
• Title of publication: Pressure-induced remarkable luminescence switch of a dimer form of donor‒acceptor‒donor triphenylamine (TPA) derivative
• Authors of publication: Li, Aisen; Chu, Ning; Liu, Jianwei; Liu, Hao; Wang, Jing; Xu, Shuping; Cui, Haining; Zhang, Hongyu; Xu, Weiqing; Ma, Zhiyong
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 2768
• a: 17.2834 ± 0.0005 Å
• b: 10.2606 ± 0.0003 Å
• c: 18.3175 ± 0.0005 Å
• α: 90°
• β: 96.618 ± 0.001°
• γ: 90°
• Cell volume: 3226.74 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1357
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No