Information card for entry 7055726

Structure parameters

• Formula: C9 H21 Cl4 N2 O2 W
• Calculated formula: C9 H21 Cl4 N2 O2 W
• SMILES: [W](Cl)(Cl)(Cl)(Cl)(=O)[O]=C([NH+](CC)CC)N(CC)CC
• 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: 9.7817 ± 0.0006 Å
• b: 12.5746 ± 0.0007 Å
• c: 13.7251 ± 0.0008 Å
• α: 90°
• β: 91.979 ± 0.001°
• γ: 90°
• Cell volume: 1687.19 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0262
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No