Information card for entry 7041739

Structure parameters

• Common name: trp032014
• Chemical name: trp032014
• Formula: C27 H38 B Cu N7 O3
• Calculated formula: C27 H38 B Cu N7 O3
• SMILES: c1cc(C(C)(C)C)[n]2n1[BH]1n3ccc(C(C)(C)C)[n]3[Cu]2([n]2c(ccn12)C(C)(C)C)Oc1ccc(cc1)N(=O)=O
• Title of publication: Sterically directed nitronate complexes of 2,6-di-tert-butyl-4-nitrophenoxide with Cu(ii) and Zn(ii) and their H-atom transfer reactivity.
• Authors of publication: Porter, Thomas R.; Hayes, Ellen C.; Kaminsky, Werner; Mayer, James M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2551 - 2558
• a: 19.8577 ± 0.0009 Å
• b: 8.0385 ± 0.0003 Å
• c: 18.2723 ± 0.0009 Å
• α: 90°
• β: 102.001 ± 0.004°
• γ: 90°
• Cell volume: 2853 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No