Information card for entry 7054570

Structure parameters

• Formula: C42 H47 B F4 N6 Ni O5 P2 S2
• Calculated formula: C42 H47 B F4 N6 Ni O5 P2 S2
• Title of publication: Light-driven hydrogen evolution with a nickel thiosemicarbazone redox catalyst featuring Ni⋯H interactions under basic conditions
• Authors of publication: Jing, Xu; Wu, Pengyan; Liu, Xin; Yang, Linlin; He, Cheng; Duan, Chunying
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1051
• a: 9.43 ± 0.0008 Å
• b: 12.8553 ± 0.001 Å
• c: 21.7668 ± 0.0018 Å
• α: 93.409 ± 0.006°
• β: 91.482 ± 0.006°
• γ: 111.218 ± 0.005°
• Cell volume: 2452.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No