Information card for entry 7044250

Structure parameters

• Formula: C20 H32 Cl3 Ni Ta
• Calculated formula: C20 H32 Cl3 Ni Ta
• SMILES: [Ta]12([Ni]345678([C]1(=[CH]5[CH]6=[C]27C(C)(C)C)C(C)(C)C)[CH]1=[CH]8CC[CH]3=[CH]4CC1)(Cl)(Cl)Cl
• Title of publication: Tantallacyclopentadiene as a Unique Metal-containing Diene Ligand Coordinated to Nickel for Preparing Tantalum—Nickel Heterobimetallic Complexes
• Authors of publication: Payel, Laskar; yamamoto, Keishi; Srinivas, Anga; Mifleur, Alexis; Nagae, Haruki; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.68 ± 0.003 Å
• b: 16.427 ± 0.005 Å
• c: 14.08 ± 0.005 Å
• α: 90°
• β: 104.42 ± 0.003°
• γ: 90°
• Cell volume: 2168.4 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0455
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No