Information card for entry 7056013

Structure parameters

• Formula: C62 H62 N6 Ni2 O6 P2 S2
• Calculated formula: C62 H62 N6 Ni2 O6 P2 S2
• SMILES: C1(=N[N]2[Ni](Oc3c(C=2)cccc3OC)([P](CC[P](c2ccccc2)(c2ccccc2)[Ni]23[N](=Cc4c(O2)c(ccc4)OC)N=C(Nc2ccccc2)S3)(c2ccccc2)c2ccccc2)S1)Nc1ccccc1.O=C(C)C.O=C(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: 9.6317 ± 0.0007 Å
• b: 11.2106 ± 0.0007 Å
• c: 13.6662 ± 0.0008 Å
• α: 102.602 ± 0.005°
• β: 91.453 ± 0.005°
• γ: 101.45 ± 0.006°
• Cell volume: 1407.79 ± 0.16 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No