Information card for entry 2243624

Structure parameters

• Common name: [2,2'-(Pyridin-2,6-diyl)bis(3,5-di-<i>p</i>-tolylpyrrolido-κ<i>N</i>)]carbonylnickel(II)
• Chemical name: Carbonyl{2,2'-(pyridine-2,6-diyl)bis[3,5-bis(4-methylphenyl)pyrrolido-κ<i>N</i>]}nickel(II)
• Formula: C42 H33 N3 Ni O
• Calculated formula: C42 H33 N3 Ni O
• SMILES: [O]#C[Ni]12n3c(cc(c3c3cccc(c4c(cc(n24)c2ccc(cc2)C)c2ccc(cc2)C)[n]13)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Nickel(II) carbonyl, ammonia, and acetonitrile complexes supported by a pyridine dipyrrolide pincer ligand
• Authors of publication: Dias, H. V. Rasika; Pramanik, Abhijit
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1741 - 1747
• a: 6.6482 ± 0.0004 Å
• b: 27.1709 ± 0.0018 Å
• c: 9.1322 ± 0.0006 Å
• α: 90°
• β: 101.07 ± 0.0012°
• γ: 90°
• Cell volume: 1618.92 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes