Information card for entry 1564863

Structure parameters

• Formula: C18 H37 I N4 O3 S2 W
• Calculated formula: C18 H35 I N4 O3 S2 W
• SMILES: [W]123(SC(=[S]1)N(C(C)C)C(C)C)([N]1(CC[N]2(CC[N]3(C)CC1)C)C)(C#[O])C#[O].[I-].[I-].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: 25.6 ± 0.003 Å
• b: 15.458 ± 0.002 Å
• c: 13.864 ± 0.0018 Å
• α: 90°
• β: 107.595 ± 0.0016°
• γ: 90°
• Cell volume: 5229.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No