Information card for entry 4111317

Structure parameters

• Formula: C29 H27 Cl N2 O2
• Calculated formula: C29 H27 Cl N2 O2
• SMILES: c1n(c2C(=O)c3c(C(=O)c2[n+]1c1c(cc(cc1C)C)C)cccc3)c1c(C)cc(cc1C)C.[Cl-]
• Title of publication: Quinone-Annulated N-Heterocyclic Carbene-Transition-Metal Complexes: Observation of π-Backbonding Using FT-IR Spectroscopy and Cyclic Voltammetry
• Authors of publication: Matthew D. Sanderson; Justin W. Kamplain; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16514 - 16515
• a: 7.9224 ± 0.0002 Å
• b: 16.4652 ± 0.0005 Å
• c: 9.3242 ± 0.0002 Å
• α: 90°
• β: 96.618 ± 0.002°
• γ: 90°
• Cell volume: 1208.18 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No