Information card for entry 7711453

Structure parameters

• Formula: C40 H48 Co N2 O2 S2
• Calculated formula: C40 H48 Co N2 O2 S2
• Title of publication: Where is the Unpaired-Electron Density? A Combined Experimental and Theoretical Finding on Geometric and Electronic Structures of Co(III) and Mn(IV) Complexes of Unsymmetrical Non-innocent Pincer ONS Ligand
• Authors of publication: Mukherjee, Chandan; Sarkar, Prasenjit; Sarmah, Amrit
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.2996 ± 0.0005 Å
• b: 13.3878 ± 0.0008 Å
• c: 13.7436 ± 0.0008 Å
• α: 85.804 ± 0.005°
• β: 83.91 ± 0.004°
• γ: 80.738 ± 0.005°
• Cell volume: 1856.79 ± 0.18 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 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: 0.0548
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No