Information card for entry 7051035

Structure parameters

• Formula: C56 H94 N4 O11 W2
• Calculated formula: C56 H84 N4 O11 W2
• SMILES: [W]12([n]3c(cccc3)C(O1)(C(C)(C)C)C(C)(C)C)([n]1c(cccc1)C(O2)(C(C)(C)C)C(C)(C)C)(=O)=O.O.O
• Title of publication: Synthesis, structure and oxo-transfer properties of dioxotungsten(VI) complexes with pyridine-based NO-and NS-bidentate ligands
• Authors of publication: Wong, Yee-Lok; Yang, Qingchuan; Zhou, Zhong-Yuan; Kay Lee, Hung; Mak, Thomas C. W.; Ng, Dennis K. P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 353
• a: 20.712 ± 0.004 Å
• b: 14.805 ± 0.003 Å
• c: 21.362 ± 0.004 Å
• α: 90°
• β: 111.5 ± 0.03°
• γ: 90°
• Cell volume: 6095 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No