Information card for entry 7023884

Structure parameters

• Formula: C34 H56 N2 O2
• Calculated formula: C34 H56 N2 O2
• SMILES: N(Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)CCN(C)C
• Title of publication: Phenol ring nitration induced by the unprecedented reduction of the Cu(ii) centre by nitrogen dioxide.
• Authors of publication: Kumar, Vikash; Kalita, Aswini; Mondal, Biplab
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16264 - 16267
• a: 15.3347 ± 0.0006 Å
• b: 10.3571 ± 0.0007 Å
• c: 21.7602 ± 0.001 Å
• α: 90°
• β: 99.939 ± 0.004°
• γ: 90°
• Cell volume: 3404.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No