Information card for entry 4067773

Structure parameters

• Formula: C25 H31 N3 Ni O2
• Calculated formula: C25 H31 N3 Ni O2
• SMILES: [Ni]12(N(c3c(C4=[N]1[C@@H](C(C)C)CO4)cccc3)c1ccccc1C1=[N]2[C@H](CO1)C(C)C)C
• 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: 9.244 ± 0.003 Å
• b: 10.575 ± 0.003 Å
• c: 24.129 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2358.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No