Information card for entry 7225766

Structure parameters

• Formula: C15 H21 Cl2 N5 Ni O2
• Calculated formula: C15 H21 Cl2 N5 Ni O2
• SMILES: [Ni]12(Cl)([OH2])([OH2])[n]3c(n4[n]1c(C)cc4C)cccc3n1[n]2c(cc1C)C.[Cl-]
• 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: 8.2931 ± 0.0004 Å
• b: 21.2269 ± 0.001 Å
• c: 10.6232 ± 0.0005 Å
• α: 90°
• β: 107.716 ± 0.002°
• γ: 90°
• Cell volume: 1781.39 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No