Information card for entry 4107132

Structure parameters

• Common name: 7b
• Formula: C42 H52 Cl7 N2 Ta
• Calculated formula: C42 H52 Cl7 N2 Ta
• SMILES: [Ta]1(Cl)(Cl)(Cl)(Cl)[N](=C(CN1c1c(cccc1C(C)C)C(C)C)C(CC(Cl)(Cl)Cl)c1ccccc1)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
• 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: 13.951 ± 0.005 Å
• b: 19.163 ± 0.007 Å
• c: 17.893 ± 0.007 Å
• α: 90°
• β: 111.36 ± 0.003°
• γ: 90°
• Cell volume: 4455 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No