Information card for entry 7043621

Structure parameters

• Common name: 3,17-diphenylethynyl-5,10,15-tripenylcorrolatocopper(II) cation radical
• Chemical name: 3,17-diphenylethynyl-5,10,15-tripenylcorrolatocopper(II) cation radical
• Formula: C53 H31 Cu N4
• Calculated formula: C53 H31 Cu N4
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3[n]1c(cc3C#Cc1ccccc1)=c1[n]2c(C(=c4cc5)c2ccccc2)c(c1)C#Cc1ccccc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: Highly Reducible π-Extended Copper Corroles
• Authors of publication: Yadav, Pinky; Muniappan, Sankar; Ke, Xiangyi; Cong, Lei; Kadish, Karl M.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.7756 ± 0.0006 Å
• b: 17.1514 ± 0.0005 Å
• c: 18.3118 ± 0.0006 Å
• α: 117.549 ± 0.003°
• β: 109.011 ± 0.003°
• γ: 97.51 ± 0.003°
• Cell volume: 4160.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No