Information card for entry 4084988

Structure parameters

• Formula: C58 H62 Cl2 N2 Ni P4 S2
• Calculated formula: C58 H62 Cl2 N2 Ni P4 S2
• SMILES: C1[P+](N(CCCSC)[P](c2ccccc2)([Ni]21C[P+](c1ccccc1)(N(CCCSC)[P]2(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• Title of publication: Facile and Room-Temperature Activation of Csp3‒Cl Bonds by Cheap and Air-Stable Nickel(II) Complexes of (N-Thioether) DPPA-Type Ligands
• Authors of publication: Ghisolfi, Alessio; Condello, Francesca; Fliedel, Christophe; Rosa, Vitor; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2255
• a: 14.0055 ± 0.0005 Å
• b: 12.5518 ± 0.0006 Å
• c: 20.8507 ± 0.0007 Å
• α: 90°
• β: 131.757 ± 0.002°
• γ: 90°
• Cell volume: 2734.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No