Information card for entry 7125995

Structure parameters

• Formula: C27 H25 N5 Ni O S2
• Calculated formula: C27 H25 N5 Ni O S2
• SMILES: [Ni]1234(Sc5c([N]1=Cc1[n]2cccc1)cccc5)Sc1c([N]3=Cc2[n]4cccc2)cccc1.O=CN(C)C
• Title of publication: Photocatalytic and electrocatalytic hydrogen production using nickel complexes supported by hemilabile and non-innocent ligands.
• Authors of publication: Inoue, Satoshi; Yan, Yin-Nan; Yamanishi, Katsunori; Kataoka, Yusuke; Kawamoto, Tatsuya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 19
• Pages of publication: 2829 - 2832
• a: 11.3962 ± 0.0004 Å
• b: 18.9231 ± 0.0004 Å
• c: 12.9723 ± 0.0004 Å
• α: 90°
• β: 114.313 ± 0.004°
• γ: 90°
• Cell volume: 2549.38 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No