Information card for entry 4123651

Structure parameters

• Formula: C22 H18 F N
• Calculated formula: C22 H18 F N
• SMILES: Fc1ccc(C(=N\C(=C/c2ccccc2)\c2ccccc2)\C)cc1
• Title of publication: Nickel-catalyzed hydroimination of alkynes.
• Authors of publication: Manan, Rajith S.; Kilaru, Praveen; Zhao, Pinjing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6136 - 6139
• a: 23.081 ± 0.002 Å
• b: 5.6219 ± 0.0006 Å
• c: 27.444 ± 0.004 Å
• α: 90°
• β: 113.475 ± 0.002°
• γ: 90°
• Cell volume: 3266.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No