Information card for entry 4120814

Structure parameters

• Formula: C28 H24 F2 N2
• Calculated formula: C28 H24 F2 N2
• SMILES: C1(c2cccc3c2c(ccc3)C\1=N/c1ccc(cc1)F)(C(C)(C)C)Nc1ccc(cc1)F
• Title of publication: Sterically Directed Functionalization of the Redox-Active Bis(imino)acenaphthene Ligand Class: An Experimental and Theoretical Investigation
• Authors of publication: Daniel A. Evans; Ignacio Vargas-Baca; Alan H. Cowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13939 - 13946
• a: 9.612 ± 0.002 Å
• b: 10.093 ± 0.002 Å
• c: 22.779 ± 0.005 Å
• α: 90°
• β: 95.446 ± 0.005°
• γ: 90°
• Cell volume: 2199.9 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No