Information card for entry 7103429

Structure parameters

• Formula: C16 H13 F6 N4 O5 P
• Calculated formula: C16 H13 F6 N4 O5 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O(c1ccc([n+]2cn(cc2)c2ccc(N(=O)=O)cc2N(=O)=O)cc1)C
• Title of publication: Novel low-melting salts with donor-acceptor substituents as targets for second-order nonlinear optical applications.
• Authors of publication: Zhu, Zhi-Qiang; Xiang, Shaoji; Chen, Qing-Yun; Chen, Chaosen; Zeng, Zhuo; Cui, Yi-Ping; Xiao, Ji-Chang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 5016 - 5018
• a: 11.1474 ± 0.001 Å
• b: 16.3515 ± 0.0015 Å
• c: 12.3412 ± 0.0011 Å
• α: 90°
• β: 115.839 ± 0.002°
• γ: 90°
• Cell volume: 2024.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1069
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2522
• 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