Information card for entry 4347743

Structure parameters

• Formula: C38 H21 Cl2 F6 N4 O2 P
• Calculated formula: C38 H21 Cl2 F6 N4 O2 P
• SMILES: [P]123(O)(O)[n]4c5=C(c6[n]3c(cc6)=C(c3n2c(c2[n]1c(=C(c1c(F)cccc1F)c4cc5)cc2)cc3)c1c(F)cccc1F)c1c(F)cccc1F.ClCCl
• Title of publication: Intriguing Physical and Chemical Properties of Phosphorus Corroles.
• Authors of publication: Vestfrid, Jenya; Kothari, Rashmi; Kostenko, Arseni; Goldberg, Israel; Tumanskii, Boris; Gross, Zeev
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6061 - 6067
• a: 19.667 ± 0.0014 Å
• b: 12.45 ± 0.001 Å
• c: 13.7064 ± 0.0009 Å
• α: 90°
• β: 106.074 ± 0.003°
• γ: 90°
• Cell volume: 3224.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No