Information card for entry 7063415

Structure parameters

• Formula: C35 H28 F N Ni P2 S2
• Calculated formula: C35 H28 F N Ni P2 S2
• Title of publication: Supramolecular and electrocatalytic OER properties of new heteroleptic fluoro- and trifluoromethyl-substituted Ni(ii)-dithiolates: effects of substituents and dihedral angle on the 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
• Journal volume: 48
• Journal issue: 36
• Pages of publication: 15856 - 15865
• a: 12.4415 ± 0.0002 Å
• b: 12.8011 ± 0.0002 Å
• c: 59.9701 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9551.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No