Information card for entry 4109392

Structure parameters

• Formula: C53 H38 Cl2 F12 N4
• Calculated formula: C53 H36 Cl2 F12 N4
• SMILES: n1(c2=C(c3n(c(C(=c4n(c(=C(c5n(c(C(=c1c(c2C(F)(F)F)C(F)(F)F)c1ccccc1)cc5)C)c1ccccc1)c(c4C(F)(F)F)C(F)(F)F)C)c1ccccc1)cc3)C)c1ccccc1)C.C(Cl)Cl
• 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: 14.44 ± 0.015 Å
• b: 22.28 ± 0.02 Å
• c: 15.994 ± 0.016 Å
• α: 90°
• β: 101.61 ± 0.02°
• γ: 90°
• Cell volume: 5040 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2013
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No