Information card for entry 4345720

Structure parameters

• Formula: C39 H37 F3 N2 O3 P S Ta
• Calculated formula: C39 H37 F3 N2 O3 P S Ta
• SMILES: [Ta]124([P](Cc5c(N1c1ccccc1)cccc5)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)([C](#[C]4CC)CC)OS(=O)(=O)C(F)(F)F
• 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: 10.24496 ± 0.00017 Å
• b: 18.6808 ± 0.0004 Å
• c: 19.1934 ± 0.0004 Å
• α: 82.1604 ± 0.0016°
• β: 82.5253 ± 0.0015°
• γ: 89.5979 ± 0.0015°
• Cell volume: 3607.84 ± 0.12 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No