Information card for entry 7249839

Structure parameters

• Formula: C36.3 H31.6 Cl0.6 N Ni O P2 S2
• Calculated formula: C36.3 H31.6 Cl0.6 N Ni O P2 S2
• Title of publication: Unravelling the role of –OCH3 positional isomerism and dihedral angle in Ni(ii)-dppe dithiolates for enhanced heterogeneous electrocatalytic oxygen evolution reaction (OER)
• Authors of publication: Srivastava, Devyani; Kushwaha, Aparna; Chauhan, Ratna; Gosavi, Suresh W.; Ahmed, Sarfaraz; Kociok-Köhn, Gabriele; Kumar, Abhinav
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 1460 - 1473
• a: 14.8719 ± 0.0004 Å
• b: 15.3304 ± 0.0004 Å
• c: 16.0822 ± 0.0006 Å
• α: 77.953 ± 0.002°
• β: 82.524 ± 0.003°
• γ: 75.348 ± 0.002°
• Cell volume: 3457.65 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No