Information card for entry 7063416

Structure parameters

• Formula: C36 H28 F3 N Ni P2 S2
• Calculated formula: C36 H28 F3 N Ni P2 S2
• Title of publication: Supramolecular and Electrocatalytic OER properties of new heteroleptic fluoro- and trifluoromethyl- substituted Ni(II)-dithiolates: Effect of substituents and dihedral angle on electrocatalytic performance
• Authors of publication: Kushwaha, Aparna; Srivastava, Devyani; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Ahmed, Sarfaraz; Kumar, Abhinav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 11.903 ± 0.0004 Å
• b: 14.9884 ± 0.0004 Å
• c: 19.4818 ± 0.0005 Å
• α: 90°
• β: 104.714 ± 0.003°
• γ: 90°
• Cell volume: 3361.71 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.6 K
• Number of distinct elements: 7
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No