Information card for entry 4112734

Structure parameters

• Formula: C77 H94 N2 O14 P2 W4
• Calculated formula: C77 H94 N2 O14 P2 W4
• SMILES: c12ccc3[n]4[n]1[W]156([O]=C(C(C)(C)C)O[W]6(O2)([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]5)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[W]1254[O]=C(C(C)(C)C)O[W]5(O3)([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• Title of publication: Electronically-Coupled Tungsten-Tungsten Quadruple Bonds: Comparisons of Electron Delocalization in 3,6-Dioxypyridazine and Oxalate-Bridged Compounds
• Authors of publication: Malcolm H. Chisholm; Robin J. H. Clark; Judith Gallucci; Christopher M. Hadad; Nathan J. Patmore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8303 - 8313
• a: 11.79 ± 0.001 Å
• b: 17.993 ± 0.001 Å
• c: 19.885 ± 0.001 Å
• α: 90°
• β: 107.295 ± 0.002°
• γ: 90°
• Cell volume: 4027.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No