Information card for entry 1550150

Structure parameters

• Formula: C41 H49 B Cl4 Co F4 Ni P2 S2
• Calculated formula: C41 H50 B Cl4 Co F4 Ni P2 S2
• SMILES: [B](F)(F)(F)[F-].C1CC[S]2[Co]345678([c]9([c]3([c]4([c]5([c]69C)C)C)C)C)[H][Ni]327([P](c2ccccc2)(c2ccccc2)CC[P]3(c2ccccc2)c2ccccc2)[S]18.C(Cl)Cl.C(Cl)Cl
• Title of publication: Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton Reduction
• Authors of publication: Wang, Wenguang; Chu, Xiaoxiao; Jin, Jihao; Ming, Bangrong; Pang, Maofu; Yu, Xin; Tung, Chen-Ho
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.9745 ± 0.0005 Å
• b: 13.331 ± 0.0006 Å
• c: 17.0646 ± 0.0008 Å
• α: 78.527 ± 0.004°
• β: 79.83 ± 0.004°
• γ: 69.506 ± 0.004°
• Cell volume: 2276.23 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No