Information card for entry 1552351

Structure parameters

• Formula: C69 H70 B2 N6 Ni
• Calculated formula: C69 H70 B2 N6 Ni
• SMILES: [Ni]123([n]4c(cccc4)C[N]1(CCC[N]3(C)C)Cc1[n]2cccc1)([N]#CC)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: One Step Phenol Synthesis from Benzene Catalysed by Nickel(II) Complexes
• Authors of publication: Sethuraman, Muthuramalingam; Anandababu, Karunanithi; Velusamy, Marappan; Ramasamy, Mayilmurugan
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 35.8282 ± 0.0017 Å
• b: 18.7973 ± 0.0008 Å
• c: 17.4964 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11783.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No