Information card for entry 4345726

Structure parameters

• Formula: C47 H63 N2 O P2 Si Ta
• Calculated formula: C47 H63 N2 O P2 Si Ta
• SMILES: [Ta]1234([P](c5c(cccc5)[CH]3=[N]1c1cc(cc(c1)C)C)(c1c(cccc1)[CH]4=[N]2c1cc(cc(c1)C)C)c1ccccc1)([P](C)(C)C)C[Si](C)(C)C.O(CC)CC
• 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: 9.39598 ± 0.00008 Å
• b: 21.86855 ± 0.00018 Å
• c: 22.49629 ± 0.00019 Å
• α: 87.6364 ± 0.0007°
• β: 82.5388 ± 0.0007°
• γ: 84.0719 ± 0.0007°
• Cell volume: 4556.99 ± 0.07 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0235
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No