Information card for entry 7004020

Structure parameters

• Formula: C70 H61 Cl3 Co2 N2 O3 P3
• Calculated formula: C70 H61 Cl3 Co2 N2 O3 P3
• SMILES: [Co]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)Oc4ccccc4[N]2=CC=[N]3c2ccccc2O1.[Co](Cl)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.OCC
• Title of publication: Electronic structure of the glyoxalbis(2-hydroxyanil) (gha) ligand in [CoIII(gha)(PPh3)2]+: radical vs. non-radical states
• Authors of publication: Roy, Amit Saha; Muresan, Nicoleta; Tuononen, Heikki M.; Rath, Sankar P.; Ghosh, Prasanta
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3438 - 3446
• a: 15.4277 ± 0.0015 Å
• b: 11.4944 ± 0.0011 Å
• c: 34.924 ± 0.004 Å
• α: 90°
• β: 101.703 ± 0.002°
• γ: 90°
• Cell volume: 6064.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.1642
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No