Information card for entry 1564857

Structure parameters

• Formula: C12 H21 F6 I N3 O3 P W
• Calculated formula: C12 H18 F6 I N3 O3 P W
• SMILES: [P](F)(F)(F)(F)(F)[F-].I[W]12(C#[O])(C#[O])([N]3(CC[N]1(CC[N]2(CC3)C)C)C)C#[O]
• Title of publication: Syntheses, characterizations, and reactivities of new 1,4,7-trimethyl-l,4,7-triazacyclononane (Me3tacn) molybdenum and tungsten complexes
• Authors of publication: Zhang, Cai-Xia; Fang, Duo-Wen; Wang, Jun-Ling; Jia, Ai-Quan; Zhang, Qian-Feng
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119599
• a: 9.0072 ± 0.0019 Å
• b: 8.8123 ± 0.0018 Å
• c: 12.495 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No