Information card for entry 7037546

Structure parameters

• Formula: C34 H45 Cu N3 O6
• Calculated formula: C34 H45 Cu N3 O6
• SMILES: [Cu]12(Oc3c(C[N]1(Cc1[n]2cccc1)Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)N(=O)=O)OC(=O)C
• Title of publication: Copper(ii) mediated phenol ring nitration by nitrogen dioxide.
• Authors of publication: Kumar, Vikash; Ghosh, Somnath; Saini, Anoop Kumar; Mobin, Shaikh M.; Mondal, Biplab
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19909 - 19917
• a: 14.4864 ± 0.0007 Å
• b: 13.9322 ± 0.0005 Å
• c: 17.6786 ± 0.0006 Å
• α: 90°
• β: 100.459 ± 0.004°
• γ: 90°
• Cell volume: 3508.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No