Information card for entry 7103761

Structure parameters

• Formula: C55.5 H33 B F20 N2 O2 W
• Calculated formula: C55.5 H29 B F20 N2 O2 W
• 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: 18.262 ± 0.004 Å
• b: 17.725 ± 0.004 Å
• c: 17.657 ± 0.004 Å
• α: 90°
• β: 113.87 ± 0.03°
• γ: 90°
• Cell volume: 5226.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.9035 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No