Information card for entry 4076393

Structure parameters

• Formula: C14 H16 F6 N3 O2 P W
• Calculated formula: C14 H16 F6 N3 O2 P W
• SMILES: [W]1234([cH]5[cH]4[cH]2[cH]1[cH]35)(C#[O])(=C1N(C)C=CN1C)(C#[O])[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Facile Thermal W‒W Bond Homolysis in the N-Heterocyclic Carbene Containing Tungsten Dimer [CpW(CO)2(IMe)]2
• Authors of publication: van der Eide, Edwin F.; Liu, Tianbiao; Camaioni, Donald M.; Walter, Eric D.; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1775
• a: 10.5707 ± 0.0003 Å
• b: 12.0465 ± 0.0003 Å
• c: 14.5973 ± 0.0004 Å
• α: 90°
• β: 104.596 ± 0.001°
• γ: 90°
• Cell volume: 1798.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0156
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No