Information card for entry 4067774

Structure parameters

• Formula: C25 H28 F3 N3 Ni O2
• Calculated formula: C25 H28 F3 N3 Ni O2
• SMILES: [Ni]12(N(c3c(C4=[N]1[C@H](CO4)C(C)C)cccc3)c1ccccc1C1=[N]2[C@H](CO1)C(C)C)C(F)(F)F
• Title of publication: Magnitudes of Electron-Withdrawing Effects of the Trifluoromethyl Ligand in Organometallic Complexes of Copper and Nickel
• Authors of publication: Kieltsch, Iris; Dubinina, Galyna G.; Hamacher, Claudia; Kaiser, André; Torres-Nieto, Jorge; Hutchison, John M.; Klein, Axel; Budnikova, Yulia; Vicic, David A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1451
• a: 9.455 ± 0.006 Å
• b: 10.986 ± 0.007 Å
• c: 23.714 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2463 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1055
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No