Information card for entry 1551407

Structure parameters

• Common name: Gross99 (Zhenya)
• Formula: C38 H15 Cl2 F8 I4 N4 P
• Calculated formula: C38 H15 Cl2 F8 I4 N4 P
• SMILES: c1cc2C(=c3ccc4[n]3[P]35(F)([n]2c1=C(c1n5c(c2n3c(C=4c3c(cccc3F)F)c(I)c2I)c(I)c1I)c1c(cccc1F)F)F)c1c(F)cccc1F.C(Cl)Cl
• Title of publication: Phosphorus Corrole Complexes: From Property Tuning to Applications in Photocatalysis and Triplet-Triplet Annihilation Upconversion
• Authors of publication: Gross, Zeev; Zhao, Jianzhang; Mahammed, Atif; Chen, Kepeng; Vestfrid, Jenya
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.925 ± 0.002 Å
• b: 13.102 ± 0.0011 Å
• c: 13.146 ± 0.003 Å
• α: 90°
• β: 97.96 ± 0.05°
• γ: 90°
• Cell volume: 3740 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No