Information card for entry 4086491

Structure parameters

• Formula: C17 H16 Br N3 Ni
• Calculated formula: C17 H16 Br N3 Ni
• SMILES: Br[Ni]12N(c3c4[n]1cccc4ccc3)c1ccccc1[N]2(C)C
• Title of publication: Synthesis of Quinoline-Based NNN-Pincer Nickel(II) Complexes: A Robust and Improved Catalyst System for C‒H Bond Alkylation of Azoles with Alkyl Halides
• Authors of publication: Patel, Ulhas N.; Pandey, Dilip K.; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1785
• a: 10.6057 ± 0.0003 Å
• b: 10.6136 ± 0.0003 Å
• c: 15.5632 ± 0.0004 Å
• α: 96.408 ± 0.001°
• β: 109.303 ± 0.001°
• γ: 107.351 ± 0.001°
• Cell volume: 1534.59 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No