Information card for entry 4335166

Structure parameters

• Formula: C60 H60 B2 F8 N20 Ni
• Calculated formula: C60 H60 B2 F8 N20 Ni
• SMILES: [B](F)(F)(F)[F-].[N]12([Ni]34([N](Cc5cn(Cc6ccccc6)n[n]35)(Cc3cn(Cc5ccccc5)n[n]43)Cc3cn(Cc4ccccc4)nn3)([n]3c(C1)cn(Cc1ccccc1)n3)[n]1c(C2)cn(Cc2ccccc2)n1)Cc1cn(Cc2ccccc2)nn1.[B](F)(F)(F)[F-]
• Title of publication: Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
• Authors of publication: David Schweinfurth; J. Krzystek; Igor Schapiro; Serhiy Demeshko; Johannes Klein; Joshua Telser; Andrew Ozarowski; Cheng-Yong Su; Franc Meyer; Mihail Atanasov; Frank Neese; Biprajit Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6880 - 6892
• a: 10.1706 ± 0.0014 Å
• b: 11.408 ± 0.003 Å
• c: 13.979 ± 0.003 Å
• α: 93.789 ± 0.017°
• β: 105.242 ± 0.013°
• γ: 94.67 ± 0.014°
• Cell volume: 1553.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No