Information card for entry 1520554

Structure parameters

• Formula: C51 H33 Co F4 N8
• Calculated formula: C51 H33 Co F4 N8
• SMILES: [Co]123(n4c5=C(c6[n]1c(cc6)=C(c1c(F)cccc1F)c1n2c(c2n3c(cc2)C(c2c(F)cccc2F)=c4cc5)cc1)c1ncccn1)([n]1ccccc1)[n]1ccccc1.c1ccccc1
• 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: 12.3996 ± 0.0011 Å
• b: 15.4999 ± 0.0013 Å
• c: 21.5037 ± 0.0019 Å
• α: 90°
• β: 97.248 ± 0.004°
• γ: 90°
• Cell volume: 4099.8 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No