Information card for entry 1564864

Structure parameters

• Formula: C18 H35 F6 Mo N4 O2 P S2
• Calculated formula: C18 H35 F6 Mo N4 O2 P S2
• SMILES: [Mo]123([S]=C(S1)N(C(C)C)C(C)C)([N]1(CC[N]2(CC[N]3(CC1)C)C)C)(C#[O])C#[O].[P]([F-])(F)(F)(F)(F)F
• 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: 15.0891 ± 0.0018 Å
• b: 12.2698 ± 0.0014 Å
• c: 15.2625 ± 0.0018 Å
• α: 90°
• β: 111.29 ± 0.002°
• γ: 90°
• Cell volume: 2632.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1769
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.3343
• Weighted residual factors for all reflections included in the refinement: 0.3851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No