Information card for entry 7056014

Structure parameters

• Formula: C50 H56 N8 Ni2 O6 P2 S2
• Calculated formula: C50 H56 N8 Ni2 O6 P2 S2
• SMILES: C1c2cccc(c2O[Ni]2([N]=1N=C(N)S2)[P](CC[P](c1ccccc1)(c1ccccc1)[Ni]12Oc3c(C=[N]1N=C(N)S2)cccc3OC)(c1ccccc1)c1ccccc1)OC.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: New binuclear Ni(ii) metallates containing ONS chelators: synthesis, characterisation, DNA binding, DNA cleavage, protein binding, antioxidant activity, antimicrobial and in vitro cytotoxicity
• Authors of publication: Kalaiarasi, G.; Jain, Ruchi; Puschman, H.; Poorna Chandrika, S.; Preethi, K.; Prabhakaran, R.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2543
• a: 10.5619 ± 0.0011 Å
• b: 11.0171 ± 0.0012 Å
• c: 11.3222 ± 0.0012 Å
• α: 93.08 ± 0.004°
• β: 108.522 ± 0.003°
• γ: 98.363 ± 0.003°
• Cell volume: 1228.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0972
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No