Information card for entry 4349504

Structure parameters

• Chemical name: Ni-MSSC-cis
• Formula: C38 H40 N6 Ni S4
• Calculated formula: C38 H40 N6 Ni S4
• SMILES: [Ni]12(SC(SC)=N[N]2=Cc2ccc3c(c4c(n3CCCC)cccc4)c2)SC(SC)=N[N]1=Cc1cc2c(n(c3c2cccc3)CCCC)cc1
• Title of publication: Metal‒organic redox vehicles to encapsulate organic dyes for photocatalytic protons and carbon dioxide reduction
• Authors of publication: Yu, Hao; He, Cheng; Xu, Jing; Duan, Chunying; Reek, Joost N. H.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1256
• a: 8.454 ± 0.002 Å
• b: 18.86 ± 0.004 Å
• c: 23.003 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3667.7 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No