Information card for entry 4109393

Structure parameters

• Formula: C48 H26 F12 N4 Ni
• Calculated formula: C48 H26 F12 N4 Ni
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(c3[n]2c(=C(c2n1c(C(c4c(c5C(F)(F)F)C(F)(F)F)c1ccccc1)cc2)c1ccccc1)c(c3C(F)(F)F)C(F)(F)F)c1ccccc1)cc6)c1ccccc1
• Title of publication: Synthesis and Reactions of 20 π-Electron β-Tetrakis(trifluoromethyl)-meso-tetraphenylporphyrins
• Authors of publication: Chao Liu; Dong-Mei Shen; Qing-Yun Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5814 - 5815
• a: 11.6538 ± 0.0009 Å
• b: 9.9677 ± 0.0007 Å
• c: 17.1839 ± 0.0012 Å
• α: 90°
• β: 96.481 ± 0.002°
• γ: 90°
• Cell volume: 1983.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No