Information card for entry 2243625

Structure parameters

• Common name: Ammine[2,2'-(pyridine-2,6-diyl)bis(3,5-di-<i>p</i>-tolylpyrrolido-κ<i>N</i>)]nickel(II)
• Chemical name: Ammine{2,2'-(pyridine-2,6-diyl)bis[3,5-bis(4-methylphenyl)pyrrolido-κ<i>N</i>]}nickel(II)
• Formula: C41 H36 N4 Ni
• Calculated formula: C41 H36 N4 Ni
• SMILES: [Ni]12(n3c(cc(c3c3[n]1c(ccc3)c1n2c(cc1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)[NH3]
• 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: 15.9773 ± 0.0006 Å
• b: 14.9441 ± 0.0005 Å
• c: 14.3238 ± 0.0005 Å
• α: 90°
• β: 107.814 ± 0.0008°
• γ: 90°
• Cell volume: 3256.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0444
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes