Information card for entry 4070299

Structure parameters

• Common name: 6e
• Formula: C38 H34 N2 O8 W
• Calculated formula: C34 H26 N2 O7 W
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C1N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Redox-Active N-Heterocyclic Carbenes: Design, Synthesis, and Evaluation of Their Electronic Properties
• Authors of publication: Rosen, Evelyn L.; Varnado, C. Daniel; Tennyson, Andrew G.; Khramov, Dimitri M.; Kamplain, Justin W.; Sung, Daphne H.; Cresswell, Philip T.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6695
• a: 8.6239 ± 0.0002 Å
• b: 19.1874 ± 0.0006 Å
• c: 20.7298 ± 0.0006 Å
• α: 90°
• β: 92.803 ± 0.001°
• γ: 90°
• Cell volume: 3426.06 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No