Information card for entry 4107568

Structure parameters

• Formula: C27 H40 Cl F3 N Ni O3 P2 S
• Calculated formula: C27 H40 Cl F3 N Ni O3 P2 S
• SMILES: [Ni]12(Cl)[P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis
• Authors of publication: Debashis Adhikari; Susanne Mossin; Falguni Basuli; John C. Huffman; Robert K. Szilagyi; Karsten Meyer; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3676 - 3682
• a: 10.9057 ± 0.0009 Å
• b: 18.8042 ± 0.0015 Å
• c: 14.79 ± 0.0011 Å
• α: 90°
• β: 92.51 ± 0.002°
• γ: 90°
• Cell volume: 3030.1 ± 0.4 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 9
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No