Information card for entry 4034204

Structure parameters

• Formula: C40 H0 F5 N2 O P S
• Calculated formula: C40 H18 F5 N2 O P S
• SMILES: P12(=O)n3c4C(=C5c6c2c(ccc6c2ccccc52)C(=c2n1c(=C(c3cc4)c1c(F)c(F)c(F)c(F)c1F)cc2)c1ccccc1)c1sccc1
• Title of publication: Meso-Fused Carbatriphyrins(2.1.1) and Its Organo Phosphorus(V) Complex.
• Authors of publication: Kumar, Ankit; Thorat, Kishor G.; Sinha, Avisikta; Butcher, Ray J.; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9067 - 9074
• a: 22.3941 ± 0.0015 Å
• b: 13.4906 ± 0.0004 Å
• c: 22.8107 ± 0.0015 Å
• α: 90°
• β: 113.221 ± 0.005°
• γ: 90°
• Cell volume: 6333.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No