Information card for entry 4107136

Structure parameters

• Common name: 9b
• Formula: C39 H49 Cl13 Co N2 Ta
• Calculated formula: C39 H49 Cl13 Co N2 Ta
• SMILES: [Ta]1(Cl)(Cl)(Cl)(Cl)N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Carbon Radical Generation by d0 Tantalum Complexes with α-Diimine Ligands through Ligand-Centered Redox Processes
• Authors of publication: Hayato Tsurugi; Teruhiko Saito; Hiromasa Tanahashi; John Arnold; Kazushi Mashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18673 - 18683
• a: 16.3263 ± 0.001 Å
• b: 17.2761 ± 0.001 Å
• c: 17.4555 ± 0.0011 Å
• α: 90°
• β: 90.027 ± 0.003°
• γ: 90°
• Cell volume: 4923.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No