Information card for entry 4064638

Structure parameters

• Formula: C30 H44 N2 Ni P2
• Calculated formula: C30 H44 N2 Ni P2
• SMILES: c12ccccc1ccn2[Ni]1(n2c3ccccc3cc2)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Nickel-Catalyzed Transfer Semihydrogenation and Hydroamination of Aromatic Alkynes Using Amines As Hydrogen Donors
• Authors of publication: Reyes-Sánchez, Adán; Cañavera-Buelvas, Farrah; Barrios-Francisco, Rigoberto; Cifuentes-Vaca, Olga L.; Flores-Alamo, Marcos; García, Juventino J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3340
• a: 9.0339 ± 0.0002 Å
• b: 20.3717 ± 0.0003 Å
• c: 15.4226 ± 0.0002 Å
• α: 90°
• β: 100.782 ± 0.002°
• γ: 90°
• Cell volume: 2788.2 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No