Information card for entry 4107567

Structure parameters

• Formula: C26 H40 Cl N Ni P2
• Calculated formula: C26 H40 Cl N Ni P2
• SMILES: [Ni]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)Cl
• 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: 16.1813 ± 0.0017 Å
• b: 11.1442 ± 0.001 Å
• c: 15.5555 ± 0.0016 Å
• α: 90°
• β: 106.818 ± 0.002°
• γ: 90°
• Cell volume: 2685.1 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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 all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No