Information card for entry 1520553

Structure parameters

• Formula: C35 H19 F4 N6 O2 P
• Calculated formula: C35 H19 F4 N6 O2 P
• SMILES: [P]123([n]4c5=C(c6n1c(cc6)c1n2c(C(=c2n3c(=C(c4cc5)c3ncccn3)cc2)c2c(F)cccc2F)cc1)c1c(F)cccc1F)([OH2])[OH2]
• Title of publication: Porphyrins and Corroles with 2,6-Pyrimidyl Substituents.
• Authors of publication: Saltsman, Irena; Goldberg, Israel; Gross, Zeev
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3214 - 3217
• a: 21.689 ± 0.004 Å
• b: 29.869 ± 0.005 Å
• c: 10.7143 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6941 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No