Information card for entry 7225764

Structure parameters

• Formula: C34 H44 Br2 N10 Ni O
• Calculated formula: C34 H44 Br2 N10 Ni O
• SMILES: [Br-].[Br-].[Ni]1234([n]5n(c(cc5C)C)Cc5[n]1c(ccc5)Cn1[n]2c(cc1C)C)[n]1n(c(cc1C)C)Cc1[n]3c(ccc1)Cn1[n]4c(cc1C)C.O
• 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: 15.2365 ± 0.0008 Å
• b: 12.1008 ± 0.0006 Å
• c: 38.373 ± 0.002 Å
• α: 90°
• β: 90.113 ± 0.002°
• γ: 90°
• Cell volume: 7075 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No