Information card for entry 4109390

Structure parameters

• Formula: C52 H36 Cl2 F12 N4 O
• Calculated formula: C52 H36 Cl1.8 F12 N4 O
• SMILES: ClCCl.FC(F)(F)c1c2=C(c3[nH]c(C(=c4[nH]c(=C(c5[nH]c(C(=c([nH]2)c1C(F)(F)F)c1ccccc1)cc5)c1ccccc1)c(c4C(F)(F)F)C(F)(F)F)c1ccccc1)cc3)c1ccccc1.O=C(C)C
• 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: 15.678 ± 0.003 Å
• b: 14.8 ± 0.003 Å
• c: 21.393 ± 0.004 Å
• α: 90°
• β: 107.201 ± 0.005°
• γ: 90°
• Cell volume: 4741.9 ± 1.6 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: 0.2682
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.3135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No