Information card for entry 4333906

Structure parameters

• Formula: C56 H80 N2 O4 W
• Calculated formula: C56 H80 N2 O4 W
• SMILES: [W]1234(N(c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)N(c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1c(O4)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and Characterization of a Redox-Active Bis(thiophenolato)amide Ligand, [SNS]3-, and the Homoleptic Tungsten Complexes, W[SNS]2 and W[ONO]2
• Authors of publication: David W. Shaffer; Géza Szigethy; Joseph W. Ziller; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2110 - 2118
• a: 11.6164 ± 0.0007 Å
• b: 12.0666 ± 0.0007 Å
• c: 20.5721 ± 0.0012 Å
• α: 82.7281 ± 0.0006°
• β: 73.9437 ± 0.0006°
• γ: 76.1399 ± 0.0006°
• Cell volume: 2684.8 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No