Information card for entry 1550153

Structure parameters

• Formula: C49 H60 B2 Co F8 N5 Ni P2 S2
• Calculated formula: C49 H60 B2 Co F8 N5 Ni P2 S2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1C[S]2[Co]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([N]#CC)[S](C1)[Ni]12[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• 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: 21.9622 ± 0.0009 Å
• b: 11.6996 ± 0.0004 Å
• c: 20.9046 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5371.4 ± 0.3 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No