Information card for entry 7225765

Structure parameters

• Formula: C15 H25 Br2 N5 Ni O4
• Calculated formula: C15 H25 Br2 N5 Ni O4
• SMILES: [Ni]12([OH2])([OH2])([OH2])[n]3n(c(cc3C)C)c3[n]1c(n1[n]2c(cc1C)C)ccc3.O.[Br-].[Br-]
• Title of publication: Structural, Kinetic, and DFT Studies of the Transfer Hydro-genation of Ketones Mediated by (Pyrazole)pyridine Iron(II) and Nickel(II) Complexes
• Authors of publication: Magubane, Makhosozane N.; Nyamato, George Simba; Ojwach, Stephen O.; Munro, Orde Q.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.4314 ± 0.0008 Å
• b: 11.0104 ± 0.0008 Å
• c: 18.8608 ± 0.0013 Å
• α: 90°
• β: 103.777 ± 0.002°
• γ: 90°
• Cell volume: 2103.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No