Information card for entry 4073871

Structure parameters

• Formula: C57 H41 B F20 N2 O3 W
• Calculated formula: C57 H41 B F20 N2 O3 W
• SMILES: [W]1234([OH]C(CC)CC)(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: A Tungsten Complex with a Bidentate, Hemilabile N-Heterocyclic Carbene Ligand, Facile Displacement of the Weakly Bound W−(CC) Bond, and the Vulnerability of the NHC Ligand toward Catalyst Deactivation during Ketone Hydrogenation
• Authors of publication: Wu, Fan; Dioumaev, Vladimir K.; Szalda, David J.; Hanson, Jonathan; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 5079
• a: 17.636 ± 0.004 Å
• b: 17.126 ± 0.003 Å
• c: 35.532 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10732 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.922 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No