Information card for entry 7041737

Structure parameters

• Common name: trp121813
• Chemical name: trp121813
• Formula: C35 H54 B Cu N7 O3
• Calculated formula: C35 H54 B Cu N7 O3
• SMILES: c1cc(C(C)(C)C)[n]2n1[BH]1n3ccc(C(C)(C)C)[n]3[Cu]32([n]2c(ccn12)C(C)(C)C)[O]=N(c1cc(c([O-])c(c1)C(C)(C)C)C(C)(C)C)=[O]3
• 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: 11.3921 ± 0.0004 Å
• b: 10.0553 ± 0.0004 Å
• c: 16.8141 ± 0.0007 Å
• α: 90°
• β: 98.477 ± 0.002°
• γ: 90°
• Cell volume: 1905.03 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No