Information card for entry 7041740

Structure parameters

• Common name: trp011214
• Chemical name: trp011214
• Formula: C35 H54 B N7 O3 Zn
• Calculated formula: C35 H54 B N7 O3 Zn
• SMILES: c1cc(C(C)(C)C)[n]2n1[BH]1n3ccc(C(C)(C)C)[n]3[Zn]2([n]2c(ccn12)C(C)(C)C)[O]=N(c1cc(c([O-])c(c1)C(C)(C)C)C(C)(C)C)=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: 13.5042 ± 0.001 Å
• b: 14.5848 ± 0.0012 Å
• c: 19.8333 ± 0.0016 Å
• α: 90°
• β: 103.397 ± 0.004°
• γ: 90°
• Cell volume: 3800 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No