Information card for entry 4120813

Structure parameters

• Formula: C38 H46 N2
• Calculated formula: C38 H46 N2
• SMILES: C1(c2cccc3c2C(C1=Nc1c(cc(cc1C)C)C)=C[C@H]([C@@H]3C(C)(C)C)C(C)(C)C)=Nc1c(cc(cc1C)C)C.C1(C(C2=C[C@@H]([C@H](c3cccc1c23)C(C)(C)C)C(C)(C)C)=Nc1c(cc(cc1C)C)C)=Nc1c(cc(cc1C)C)C
• 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: 13.782 ± 0.003 Å
• b: 15.462 ± 0.003 Å
• c: 17.085 ± 0.003 Å
• α: 95.165 ± 0.002°
• β: 112.367 ± 0.003°
• γ: 103.013 ± 0.002°
• Cell volume: 3217.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No