Information card for entry 7037547

Structure parameters

• Formula: C31 H39 Cu N3 O6
• Calculated formula: C31 H39 Cu N3 O6
• SMILES: [Cu]123(Oc4c(cc(N(=O)=O)cc4C[N]3(Cc3[n]2cccc3)Cc2c([OH]1)c(cc(c2)C)C(C)(C)C)C(C)(C)C)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: 13.375 ± 0.0002 Å
• b: 14.3438 ± 0.0003 Å
• c: 17.9158 ± 0.0004 Å
• α: 90°
• β: 95.88 ± 0.002°
• γ: 90°
• Cell volume: 3419.03 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No