Information card for entry 4344867

Structure parameters

• Formula: C36 H45 Cu N2 O3
• Calculated formula: C36 H45 Cu N2 O3
• SMILES: [Cu]123Oc4c(C(C)(C)C)cc(cc4C=[N]2C(=O)c2c(N3c3c(O1)c(C(C)(C)C)cc(c3)C(C)(C)C)cccc2)C(C)(C)C
• Title of publication: Effect of Geometrical Distortion on the Electronic Structure: Synthesis and Characterization of Monoradical-Coordinated Mononuclear Cu(II) Complexes.
• Authors of publication: Ghorai, Samir; Sarmah, Amrit; Roy, Ram Kinkar; Tiwari, Archana; Mukherjee, Chandan
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1370 - 1380
• a: 6.3536 ± 0.0004 Å
• b: 19.2147 ± 0.0013 Å
• c: 27.2831 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3330.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No