Information card for entry 7711454

Structure parameters

• Formula: C40 H48 Mn N2 O2 S2
• Calculated formula: C40 H48 Mn 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: 21.3127 ± 0.001 Å
• b: 18.3726 ± 0.0008 Å
• c: 10.8905 ± 0.0005 Å
• α: 90°
• β: 103.952 ± 0.004°
• γ: 90°
• Cell volume: 4138.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No