Information card for entry 7063537

Structure parameters

• Formula: C38 H30 Fe N2 Ni O P2 S2
• Calculated formula: C38 H30 Fe N2 Ni O P2 S2
• Title of publication: Supramolecular and homogeneous electrocatalytic HER properties of new heteroleptic cyanoacetamide dithiolate based Ni(II) tertiary phosphanes: Effect of co-ligand flexibility on electrocatalytic performance
• Authors of publication: Srivastava, Shreya; Daniel, Omoding; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Ahmed, Sarfaraz; Kumar, Abhinav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 21.0214 ± 0.0008 Å
• b: 20.6073 ± 0.0007 Å
• c: 17.9611 ± 0.0005 Å
• α: 90°
• β: 107.451 ± 0.003°
• γ: 90°
• Cell volume: 7422.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No