Information card for entry 4345727

Structure parameters

• Formula: C52 H60 D6 N2 P3 Si Ta
• Calculated formula: C52 H60 D6 N2 P3 Si Ta
• SMILES: [Ta]12345([P](c6ccccc6[CH]4=[N]2c2cc(cc(c2)C)C)(c2ccccc2[CH]5=[N]3c2cc(cc(c2)C)C)c2ccccc2)([P](CC[P]1(C)C)(C)C)C[Si](C)(C)C.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
• 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: 11.08257 ± 0.00012 Å
• b: 11.90731 ± 0.00011 Å
• c: 20.8619 ± 0.0002 Å
• α: 96.7192 ± 0.0008°
• β: 103.385 ± 0.0009°
• γ: 110.812 ± 0.0009°
• Cell volume: 2442.63 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.477
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No