Information card for entry 1564858

Structure parameters

• Formula: C9 H21 Cl2 F6 Mo N3 O P
• Calculated formula: C9 H18 Cl2 F6 Mo N3 O P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=[Mo]12(Cl)([N]3(CC[N]1(CC[N]2(CC3)C)C)C)Cl
• 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: 7.2769 ± 0.0012 Å
• b: 14.884 ± 0.003 Å
• c: 16.441 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1780.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No