Information card for entry 2239001

Structure parameters

• Chemical name: Tris(2,6-dibenzoyl-4-methylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III)
• Formula: C63 H45 Co O9
• Calculated formula: C63 H45 Co O9
• SMILES: [Co]123(Oc4c(cc(cc4C(=O)c4ccccc4)C)C(=[O]1)c1ccccc1)(Oc1c(cc(cc1C(=O)c1ccccc1)C)C(=[O]2)c1ccccc1)Oc1c(cc(cc1C(=O)c1ccccc1)C)C(=[O]3)c1ccccc1
• Title of publication: Tris(2,6-dibenzoyl-4-methylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III)
• Authors of publication: Gupta, Abhishek K.; Srivastava, Sanjay; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m67 - m68
• a: 11.2858 ± 0.0003 Å
• b: 17.5442 ± 0.0004 Å
• c: 24.7745 ± 0.0005 Å
• α: 90°
• β: 92.8922 ± 0.0019°
• γ: 90°
• Cell volume: 4899.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes