Information card for entry 4025485

Structure parameters

• Formula: C15 H13 Co N2
• Calculated formula: C15 H13 Co N2
• SMILES: c1cccc2c3cccc[n]3[Co]3456([cH]7[cH]3[cH]4[cH]5[cH]67)[n]12
• Title of publication: Asymmetric Synthesis of Axially Chiral 1-Aryl-5,6,7,8-tetrahydroquinolines by Cobalt-Catalyzed [2 + 2 + 2] Cycloaddition Reaction of 1-Aryl-1,7-octadiynes and Nitriles
• Authors of publication: Marko Hapke; Karolin Kral; Christine Fischer; Anke Spannenberg; Andrey Gutnov; Dmitry Redkin; Barbara Heller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3993 - 4003
• a: 9.753 ± 0.0005 Å
• b: 10.7244 ± 0.0004 Å
• c: 12.2426 ± 0.0006 Å
• α: 90°
• β: 112.171 ± 0.004°
• γ: 90°
• Cell volume: 1185.84 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No