Information card for entry 4315463

Structure parameters

• Formula: C22 H14 Co F12 N2 O4
• Calculated formula: C22 H14 Co F12 N2 O4
• SMILES: [Co]123([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1ccc(cc1c1[n]3ccc(c1)C)C
• Title of publication: Isomerization Mechanisms of Stereolabile tris- and bis-Bidentate Octahedral Cobalt(II) Complexes: X-ray Structure and Variable Temperature and Pressure NMR Kinetic Investigations
• Authors of publication: Fabrice Riblet; Ghenadie Novitchi; Rosario Scopelliti; Lothar Helm; Aurelian Gulea; André E. Merbach
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4194 - 4211
• a: 8.5612 ± 0.0005 Å
• b: 16.6911 ± 0.0007 Å
• c: 18.4723 ± 0.0008 Å
• α: 90°
• β: 101.772 ± 0.005°
• γ: 90°
• Cell volume: 2584.1 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No