Information card for entry 7055724

Structure parameters

• Formula: C3 H8 Cl5 N2 O W
• Calculated formula: C3 H8 Cl5 N2 O W
• SMILES: C(NC)(NC)=[O][W](Cl)(Cl)(Cl)(Cl)Cl
• Title of publication: The chemistry of high valent tungsten chlorides with N-substituted ureas, including urea self-protonation reactions triggered by WCl6
• Authors of publication: Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8271
• a: 10.18 ± 0.003 Å
• b: 15.365 ± 0.004 Å
• c: 22.009 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3442.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No