Information card for entry 7056142

Structure parameters

• Common name: CuTECP
• Chemical name: 5,10,15,20-tetra-(ethoxylcarbonyl)porphyrin copper(II)
• Formula: C32 H28 Cu N4 O8
• Calculated formula: C32 H28 Cu N4 O8
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Cu](n23)(n67)[n]45)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Copper porphyrin catalyzed esterification of C(sp3)‒H via a cross-dehydrogenative coupling reaction
• Authors of publication: Wang, Hua-Hua; Wen, Wei-Hong; Zou, Huai-Bo; Cheng, Fan; Ali, Atif; Shi, Lei; Liu, Hai-Yang; Chang, Chi-Kwong
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3508
• a: 6.42 ± 0.0005 Å
• b: 8.6707 ± 0.0007 Å
• c: 12.9072 ± 0.001 Å
• α: 85.11 ± 0.007°
• β: 88.215 ± 0.006°
• γ: 83.692 ± 0.006°
• Cell volume: 711.37 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No