Information card for entry 4111038

Structure parameters

• Formula: C14 H16 Cl2 Cu N3 O
• Calculated formula: C14 H16 Cl2 Cu N3 O
• SMILES: [Cu]12(Cl)(Cl)[O]=[N](c3[n]2c(c2[n]1cccc2)ccc3)C(C)(C)C
• Title of publication: Strong Ferromagnetic Exchange Couplings in Copper(II) and Nickel(II) Complexes with a Paramagnetic Tridentate Chelate Ligand, 2,2'-Bipyridin-6-yl tert-Butyl Nitroxide
• Authors of publication: Keita Osanai; Atsushi Okazawa; Takashi Nogami; Takayuki Ishida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14008 - 14009
• a: 11.965 ± 0.008 Å
• b: 9.611 ± 0.007 Å
• c: 12.864 ± 0.01 Å
• α: 90°
• β: 94.55 ± 0.07°
• γ: 90°
• Cell volume: 1474.6 ± 1.9 ų
• Cell temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No