Information card for entry 7127641

Structure parameters

• Formula: C48 H57 Cl Cu N4 O6
• Calculated formula: C48 H57 Cl Cu N4 O6
• SMILES: [Cu]1234Oc5c(cc(cc5N3c3c(cccc3)C[N]4(Cc3[n]1cccc3)Cc1c3[n]2c2cc(cc(c2[o+]c3ccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, crystallographic and spectroscopic characterization, and theoretical elucidation of an elusive aminyl radical containing a Cu^II-aminyl-iminosemiquinone complex.
• Authors of publication: Sarkar, Prasenjit; Sarmah, Amrit; Mukherjee, Chandan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1352 - 1355
• a: 11.1397 ± 0.0005 Å
• b: 15.3727 ± 0.0009 Å
• c: 15.8265 ± 0.001 Å
• α: 63.174 ± 0.006°
• β: 76.983 ± 0.005°
• γ: 82.077 ± 0.004°
• Cell volume: 2354.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No