Information card for entry 4070297

Structure parameters

• Common name: 6c
• Formula: C34 H26 Cr N2 O7
• Calculated formula: C34 H26 Cr N2 O7
• SMILES: [Cr](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: 9.703 ± 0.0005 Å
• b: 8.3042 ± 0.0004 Å
• c: 37.396 ± 0.002 Å
• α: 90°
• β: 90.132 ± 0.003°
• γ: 90°
• Cell volume: 3013.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No