Information card for entry 4070940

Structure parameters

• Formula: C58 H56 N2 Ni2 P6
• Calculated formula: C58 H56 N2 Ni2 P6
• SMILES: c1(ccccc1)[P]1(c2ccccc2)[Ni]23(C#N)[P](c4ccccc4)(c4ccccc4)CC[P]2(CC1)[Ni]12([P](c4ccccc4)(c4ccccc4)CC[P]32CC[P]1(c1ccccc1)c1ccccc1)C#N
• Title of publication: P−C Bond Scission at the TRIPHOS Ligand and C−CN Bond Cleavage in 2-Methyl-3-butenenitrile with [Ni(COD)2]
• Authors of publication: Acosta-Ramírez, Alberto; Flores-Álamo, Marcos; Jones, William D.; García, Juventino J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1834
• a: 12.987 ± 0.0013 Å
• b: 14.438 ± 0.0014 Å
• c: 13.769 ± 0.0011 Å
• α: 90°
• β: 92.25 ± 0.008°
• γ: 90°
• Cell volume: 2579.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No