Information card for entry 7063072

Structure parameters

• Formula: C21 H31 N3 Ni2 O14 S3
• Calculated formula: C21 H31 N3 Ni2 O14 S3
• SMILES: [Ni]123([O]=C(O[Ni]4(N=C=S)([OH]1c1ccc(cc1[O]2C)C=O)([OH]3c1c([O]4C)cc(cc1)C=O)N=C=S)C)(N=C=S)[OH2].O.O.O.O.O
• Title of publication: Weakly antiferromagnetic vanillin and acetate bridged dinuclear Ni(ii) compound exhibiting catecholase-like activity and biological properties
• Authors of publication: Vernekar, Beena K.; Harmalkar, Nikita N.; Gaonkar, Sanket K.; Sannigrahi, Jhuma; Dhuri, Sunder N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 3472 - 3482
• a: 10.6374 ± 0.0014 Å
• b: 22.981 ± 0.003 Å
• c: 14.4274 ± 0.0017 Å
• α: 90°
• β: 106.458 ± 0.004°
• γ: 90°
• Cell volume: 3382.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No