Information card for entry 4345722

Structure parameters

• Formula: C36 H38 N4 P Ta
• Calculated formula: C36 H38 N4 P Ta
• SMILES: [Ta]12(N(c3c(C2P(c2ccccc2)Cc2c(N1c1ccccc1)cccc2)cccc3)c1ccccc1)(N(C)C)N(C)C
• Title of publication: Synthesis of NPN-Coordinated Tantalum Alkyl Complexes and Their Hydrogenolysis: Isolation of a Terminal Tantalum Hydride Incorporating a Doubly Cyclometalated NPN Scaffold
• Authors of publication: Batke, Sonja; Sietzen, Malte; Wadepohl, Hubert; Ballmann, Joachim
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 10.75983 ± 0.00015 Å
• b: 18.5817 ± 0.0002 Å
• c: 15.9528 ± 0.0002 Å
• α: 90°
• β: 97.7237 ± 0.0013°
• γ: 90°
• Cell volume: 3160.6 ± 0.07 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No