Information card for entry 1564855

Structure parameters

• Formula: C12 H21 N3 O3 W
• Calculated formula: C12 H18 N3 O3 W
• SMILES: C(#[O])[W]12([N]3(C)CC[N]1(CC[N]2(CC3)C)C)(C#[O])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: 13.859 ± 0.002 Å
• b: 13.042 ± 0.002 Å
• c: 8.2384 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1489.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No