Information card for entry 4034203

Structure parameters

• Formula: C40 H21 Cl F5 N2 O S
• Calculated formula: C40 H21 F5 N2 O S
• SMILES: Fc1c(C2c3[nH]c(C(=C4c5cc(ccc5c5ccccc45)C(O)(c4nc=2cc4)c2ccccc2)c2sccc2)cc3)c(F)c(F)c(F)c1F
• 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: 10.4348 ± 0.0003 Å
• b: 14.193 ± 0.0002 Å
• c: 24.3818 ± 0.0005 Å
• α: 75.235 ± 0.002°
• β: 89.058 ± 0.002°
• γ: 88.786 ± 0.002°
• Cell volume: 3490.72 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No