Information card for entry 1564868

Structure parameters

• Formula: C9 H21 Mo N3 O S4
• Calculated formula: C9 H21 Mo N3 O S4
• SMILES: [Mo]123(SSSS1)([N]1(CC[N]3(C)CC[N]2(C)CC1)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: 8.673 ± 0.016 Å
• b: 8.673 ± 0.016 Å
• c: 36.26 ± 0.07 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2362 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No