Information card for entry 1564866

Structure parameters

• Formula: C22 H50 F12 Mo2 N8 O5 P2
• Calculated formula: C22 H50 F12 Mo2 N8 O5 P2
• SMILES: C[N]12CC[N]3(C)CC[N](C)(CC1)[Mo]23(O[Mo]12([N]3(C)CC[N]1(C)CC[N]2(C)CC3)(=O)O)(=O)O.[P](F)(F)(F)(F)(F)[F-].C(#N)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• 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: 8.1388 ± 0.0017 Å
• b: 8.8099 ± 0.0018 Å
• c: 13.625 ± 0.003 Å
• α: 93.464 ± 0.002°
• β: 104.352 ± 0.002°
• γ: 91.593 ± 0.002°
• Cell volume: 943.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No