Information card for entry 7103760

Structure parameters

• Formula: C28 H30 N2 O2 W
• Calculated formula: C28 H30 N2 O2 W
• SMILES: [WH]1234(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
• Title of publication: An N-Heterocyclic Carbene as a Bidentate Hemilabile Ligand: A Synchrotron X-ray Diffraction and Density Functional Theory Study
• Authors of publication: Morris Bullock; Vladimir K. Dioumaev; James A. Franz; Jonathan Hanson; David J. Szalda
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 8.934 ± 0.0018 Å
• b: 11.258 ± 0.002 Å
• c: 13.631 ± 0.003 Å
• α: 80.97 ± 0.03°
• β: 72.96 ± 0.03°
• γ: 70.79 ± 0.03°
• Cell volume: 1235 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No