Information card for entry 7033478

Structure parameters

• Chemical name: unk
• Formula: C42 H51 Cl Cu N3 O2 S
• Calculated formula: C42 H51 Cl Cu N3 O2 S
• SMILES: [Cu]123(Cl)[O]=c4c(=[N]1c1c(Sc5ccccc5[N]3=c3cc(C(C)(C)C)cc(C(C)(C)C)c3=[O]2)cccc1)cc(cc4C(C)(C)C)C(C)(C)C.C(#N)C
• Title of publication: Unprecedented iminobenzosemiquinone and iminobenzoquinone coordinated mononuclear Cu(ii) complex formation under air.
• Authors of publication: Mondal, Manas Kumar; Biswas, Abul Kalam; Ganguly, Bishwajit; Mukherjee, Chandan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9375 - 9381
• a: 10.9576 ± 0.0007 Å
• b: 10.9599 ± 0.0006 Å
• c: 34.1796 ± 0.0018 Å
• α: 90°
• β: 95.76 ± 0.006°
• γ: 90°
• Cell volume: 4084 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No