Information card for entry 2018413

Structure parameters

• Chemical name: 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20- tris(pentafluorophenyl)porphyrin
• Formula: C48 H20 F19 N4 O3 P
• Calculated formula: C48 H20 F19 N4 O3 P
• SMILES: P(=O)(OCC)(OCC)c1c(F)c(F)c(C2=c3nc(C(=c4[nH]c(=C(c5nc(=C(c6[nH]c2cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c1F
• Title of publication: 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin
• Authors of publication: Pereira, Carla F.; Fernandes, José A.; Rodrigues, João M. M.; Vilela, Sérgio M. F.; Tomé, João P. C.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o104 - o107
• a: 15.53 ± 0.002 Å
• b: 11.2539 ± 0.0017 Å
• c: 26.375 ± 0.003 Å
• α: 90°
• β: 100.024 ± 0.009°
• γ: 90°
• Cell volume: 4539.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1976
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes