Information card for entry 7249838

Structure parameters

• Formula: C36 H31 N Ni O P2 S2
• Calculated formula: C36 H31 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: 12.1844 ± 0.0003 Å
• b: 15.7973 ± 0.0005 Å
• c: 18.7868 ± 0.0008 Å
• α: 67.618 ± 0.003°
• β: 81.84 ± 0.003°
• γ: 83.948 ± 0.002°
• Cell volume: 3304.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No