Information card for entry 4515796

Structure parameters

• Formula: C14 H14 F N3
• Calculated formula: C14 H14 F N3
• SMILES: Fc1c(Nc2ncccn2)c(ccc1)C1CCC1
• Title of publication: Bimetallic Nickel Complexes for Aniline C‒H Alkylations
• Authors of publication: Ghorai, Debasish; Finger, Lars H.; Zanoni, Giuseppe; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11657
• a: 13.3888 ± 0.0013 Å
• b: 8.0065 ± 0.0008 Å
• c: 22.9811 ± 0.0017 Å
• α: 90°
• β: 95.656 ± 0.003°
• γ: 90°
• Cell volume: 2451.5 ± 0.4 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0549
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1331
• 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