Information card for entry 4321837

Structure parameters

• Formula: C60 H48 Cl8 I4 N4 O4 Zn
• Calculated formula: C60 H48 Cl8 I4 N4 O4 Zn
• SMILES: Ic1cc2[n]3[Zn]45([n]6c(=C(c7c(cccc7Cl)Cl)c7n4c(C(=c13)c1c(cccc1Cl)Cl)cc7I)cc(I)c6C(=c1n5c(=C2c2c(cccc2Cl)Cl)c(I)c1)c1c(cccc1Cl)Cl)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 9.941 ± 0.002 Å
• b: 11.615 ± 0.002 Å
• c: 14.34 ± 0.003 Å
• α: 99.11 ± 0.03°
• β: 103.27 ± 0.03°
• γ: 106.61 ± 0.03°
• Cell volume: 1499.1 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2453
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.254
• Weighted residual factors for all reflections included in the refinement: 0.3356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No