Information card for entry 1565637

Structure parameters

• Formula: C36 H34 N3 Ni O2 P
• Calculated formula: C36 H34 N3 Ni O2 P
• SMILES: [Ni]12(Oc3c(C=[N]2N=C(O1)c1ccccc1)ccc(c3)N(CC)CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and X-ray crystal structures of three new nickel(II) complexes of benzoylhydrazones: Catalytic applications in the synthesis of 2-arylbenzoxazoles
• Authors of publication: Layek, Samaresh; Agrahari, Bhumika; Kumar, Akash; Dege, Necmi; Pathak, Devendra D.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 500
• Pages of publication: 119222
• a: 10.2819 ± 0.0003 Å
• b: 15.8749 ± 0.0004 Å
• c: 39.0934 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6381 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No