Information card for entry 4086492

Structure parameters

• Formula: C19 H20 Br N3 Ni
• Calculated formula: C19 H20 Br N3 Ni
• SMILES: Br[Ni]12N(c3c4[n]1cccc4ccc3)c1ccccc1[N]2(CC)CC
• 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: 7.901 ± 0.0011 Å
• b: 27.393 ± 0.004 Å
• c: 8.476 ± 0.0011 Å
• α: 90°
• β: 108.169 ± 0.002°
• γ: 90°
• Cell volume: 1743 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No