Information card for entry 4306328

Structure parameters

• Formula: C40 H52 N2 O2
• Calculated formula: C40 H52 N2 O2
• SMILES: c1(c(cc(cc1Nc1ccccc1c1c(Nc2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O)cccc1)C(C)(C)C)C(C)(C)C)O
• Title of publication: Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
• Authors of publication: Chandan Mukherjee; Thomas Weyhermüller; Eberhard Bothe; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11620 - 11632
• a: 31.858 ± 0.002 Å
• b: 9.8004 ± 0.0005 Å
• c: 11.4541 ± 0.0006 Å
• α: 90°
• β: 101.833 ± 0.003°
• γ: 90°
• Cell volume: 3500.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No