Information card for entry 7055723

Structure parameters

• Formula: C26 H25 Cl6 N4 O2 W
• Calculated formula: C26 H25 Cl6 N4 O2 W
• SMILES: [W](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].C(=[OH+])(Nc1ccccc1)Nc1ccccc1.C(=O)(Nc1ccccc1)Nc1ccccc1
• 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: 10.165 ± 0.004 Å
• b: 11.202 ± 0.004 Å
• c: 15.614 ± 0.008 Å
• α: 97.21 ± 0.006°
• β: 105.984 ± 0.006°
• γ: 114.048 ± 0.004°
• Cell volume: 1502.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No