Information card for entry 1564859

Structure parameters

• Formula: C9 H29 N3 O7 W
• Calculated formula: C9 H29 N3 O7 W
• SMILES: [W]12([N]3(C)CC[N]1(CC[N]2(CC3)C)C)(=O)(=O)=O.O.O.O.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: 9.036 ± 0.005 Å
• b: 13.639 ± 0.007 Å
• c: 27.171 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3349 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No