Information card for entry 7055725

Structure parameters

• Formula: C5 H12 Cl5 N2 O W
• Calculated formula: C5 H12 Cl5 N2 O W
• SMILES: C(N(C)C)(N(C)C)=[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: 9.1938 ± 0.0018 Å
• b: 14.574 ± 0.003 Å
• c: 9.857 ± 0.002 Å
• α: 90°
• β: 96.519 ± 0.002°
• γ: 90°
• Cell volume: 1312.2 ± 0.5 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: 0.0371
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No