Information card for entry 7062986

Structure parameters

• Formula: C30 H24 Ni O2 P2 S2
• Calculated formula: C30 H24 Ni O2 P2 S2
• SMILES: [Ni]12(SC3=C(S2)C(=O)C3=O)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Insights into the supramolecular and molecular electrocatalytic properties of 1,2-bis(diphenylphosphine)ethane appended nickel(ii) 1,2-dithiosquarate for oxygen and hydrogen evolution reactions
• Authors of publication: Kushwaha, Aparna; Srivastava, Devyani; Kociok-Köhn, Gabriele; Padwal, Yogita; Chauhan, Ratna; Gosavi, Suresh W.; Muddassir, Mohd.; Kumar, Abhinav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 3717 - 3728
• a: 11.3624 ± 0.0004 Å
• b: 14.1583 ± 0.0004 Å
• c: 17.0895 ± 0.0006 Å
• α: 90°
• β: 97.425 ± 0.003°
• γ: 90°
• Cell volume: 2726.17 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.6 K
• Number of distinct elements: 6
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No