Information card for entry 4345718

Structure parameters

• Formula: C46 H57 Li2 N2 O2.5 P
• Calculated formula: C46 H57 Li2 N2 O2.5 P
• SMILES: [P]12(c3c(cccc3)C[N]3(c4cc(cc(c4)C)C)[Li]2([O]2CCCC2)[N](Cc2c1cccc2)(c1cc(cc(c1)C)C)[Li]3[O](CC)CC)c1ccccc1.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: 12.0189 ± 0.0002 Å
• b: 23.7073 ± 0.0004 Å
• c: 15.0077 ± 0.0003 Å
• α: 90°
• β: 97.4873 ± 0.0016°
• γ: 90°
• Cell volume: 4239.77 ± 0.13 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No