Information card for entry 4334396

Structure parameters

• Formula: C28 H38 F6 N6 Ni O6 S2
• Calculated formula: C28 H38 F6 N6 Ni O6 S2
• SMILES: [Ni]123([n]4c5C[N]2(Cc2[n]1c(C[N]3(Cc4ccc5)C(C)(C)C)ccc2)C(C)(C)C)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane Ligand: Electronic Properties and Reactivity Implications
• Authors of publication: Julia R. Khusnutdinova; Jia Luo; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3920 - 3932
• a: 11.1837 ± 0.001 Å
• b: 16.2687 ± 0.0013 Å
• c: 18.7857 ± 0.0017 Å
• α: 90°
• β: 94.673 ± 0.005°
• γ: 90°
• Cell volume: 3406.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No