Information card for entry 4345725

Structure parameters

• Formula: C51 H64 N2 P Si2 Ta
• Calculated formula: C51 H64 N2 P Si2 Ta
• SMILES: [Ta]123([P](c4c([CH]3=[N]1c1cc(cc(c1)C)C)cccc4)(c1c(CN2c2cc(cc(c2)C)C)cccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C.c1(ccccc1)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: 13.0048 ± 0.0003 Å
• b: 14.5179 ± 0.0003 Å
• c: 14.9384 ± 0.0003 Å
• α: 94.6661 ± 0.0018°
• β: 115.584 ± 0.002°
• γ: 108.75 ± 0.002°
• Cell volume: 2327.47 ± 0.11 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No