Information card for entry 4103004

Structure parameters

• Common name: jonmg19
• Formula: C20 H34 N2 Ni P2 S
• Calculated formula: C20 H34 N2 Ni P2 S
• SMILES: [Ni]12(SC(=CC=C2C#N)C#N)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Competitive Carbon-Sulfur vs Carbon-Carbon Bond Activation of 2-Cyanothiophene with [Ni(dippe)H]2
• Authors of publication: Matthew R. Grochowski; Ting Li; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12412 - 12421
• a: 10.4435 ± 0.0014 Å
• b: 15.405 ± 0.002 Å
• c: 14.9862 ± 0.0019 Å
• α: 90°
• β: 110.245 ± 0.002°
• γ: 90°
• Cell volume: 2262.1 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No