Information card for entry 2023159

Structure parameters

• Chemical name: Tris{<i>N</i>,<i>N</i>-diethyl-<i>N</i>'-[(4-nitrophenyl)(oxo)methyl]carbamimidothioato}cobalt(III)
• Formula: C36 H42 Co N9 O9 S3
• Calculated formula: C36 H42 Co N9 O9 S3
• Title of publication: Crystal structure of tris-{<i>N</i>,<i>N</i>-diethyl-<i>N</i>'-[(4-nitro-phen-yl)(oxo)meth-yl]carbamimido-thio-ato}cobalt(III).
• Authors of publication: Roecker, Lee; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 713 - 716
• a: 16.6906 ± 0.0003 Å
• b: 16.6906 ± 0.0003 Å
• c: 9.1346 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2203.76 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No