Information card for entry 4321836

Structure parameters

• Formula: C64 H36 Cl12 Cu N4 O4 S2
• Calculated formula: C64 H36 Cl12 Cu N4 O4 S2
• SMILES: [Cu]123n4c5=C(C6=[N]3C(=C(C3[N]2=C(C(=C2[N]1=C(C(=c4cc5)c1c(Cl)cccc1Cl)C=C2)c1c(Cl)cccc1Cl)C(C=3)=S1c2c(Sc3c1cccc3)cccc2)c1c(Cl)cccc1Cl)C=C6)c1c(Cl)cccc1Cl.Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl.c1(ccccc1)C
• Title of publication: Structure and Apparent Reactivity of the π-Cation Radical Derivatives of Zinc and Copper 5,10,15,20-Tetra(2,6-dichlorophenyl)porphyrinate
• Authors of publication: Noëlle Ehlinger; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1316 - 1321
• a: 14.7625 ± 0.0018 Å
• b: 12.22 ± 0.002 Å
• c: 33.672 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6074.4 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2084
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No