Information card for entry 1564861

Structure parameters

• Formula: C14 H31 I N4 O4 S2 W
• Calculated formula: C14 H31 I N4 O4 S2 W
• SMILES: [W]123(SC(=[S]1)N(C)C)([N]1(CC[N]2(CC[N]3(CC1)C)C)C)(C#[O])C#[O].[I-].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: 8.4175 ± 0.0009 Å
• b: 10.2748 ± 0.0012 Å
• c: 14.4639 ± 0.0016 Å
• α: 69.8019 ± 0.0012°
• β: 88.2229 ± 0.0013°
• γ: 77.6266 ± 0.0012°
• Cell volume: 1145.5 ± 0.2 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: 0.0368
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No