Information card for entry 4318980

Structure parameters

• Common name: compound 15
• Chemical name: Ni(II) 5,10,15,20-tetra(pentafluorophenyl)-2,3,7,8,12,13,17,18- octaethylporphyrin
• Formula: C60 H48 F20 N4 Ni O4
• Calculated formula: C60 H40 F20 N4 Ni O4
• SMILES: c12=C(c3c(c(c4=C(c5c(c(c6C(=c7c(c(c8C(=c(c(c1CC)CC)n2[Ni]([n]78)(n56)[n]34)c1c(F)c(F)c(F)c(F)c1F)CC)CC)c1c(F)c(F)c(F)c(F)c1F)CC)CC)c1c(F)c(F)c(F)c(F)c1F)CC)CC)c1c(F)c(F)c(F)c(F)c1F.O.O.O.O
• Title of publication: Influence of Electronic and Structural Effects on the Oxidative Behavior of Nickel Porphyrins
• Authors of publication: Karl M. Kadish; Min Lin; Eric Van Caemelbecke; Guido De Stefano; Craig J. Medforth; Daniel J. Nurco; Nora Y. Nelson; Bénédicte Krattinger; Cinzia M. Muzzi; Laurent Jaquinod; Yang Xu; David C. Shyr; Kevin M. Smith; John A. Shelnutt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6673 - 6687
• a: 25.945 ± 0.005 Å
• b: 8.2758 ± 0.0017 Å
• c: 14.357 ± 0.003 Å
• α: 90°
• β: 108.57 ± 0.03°
• γ: 90°
• Cell volume: 2922.2 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No