Information card for entry 7706868

Structure parameters

• Formula: C12 H24 N6 Ni O S3
• Calculated formula: C12 H24 N6 Ni O S3
• Title of publication: Nickel(II) complexes based on dithiolate-polyamine binary ligand systems: crystal structures, hirshfeld surface analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation.
• Authors of publication: Adhikari, Suman; Bhattacharjee, Tirtha; Bhattacharjee, Sharmila; Daniliuc, Constantin Gabriel; Frontera, Antonio; Lopato, Eric M.; Bernhard, Stefan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 16
• Pages of publication: 5632 - 5643
• a: 8.3663 ± 0.0002 Å
• b: 14.6831 ± 0.0003 Å
• c: 15.5009 ± 0.0004 Å
• α: 90°
• β: 99.382 ± 0.001°
• γ: 90°
• Cell volume: 1878.71 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No