Information card for entry 7043789

Structure parameters

• Formula: C28 H46 Br2 N4 Ni2 O8 S2
• Calculated formula: C28 H46 Br2 N4 Ni2 O8 S2
• SMILES: C1[OH][Ni]23([OH]C)([NH](Cc4c(ccc(c4)Br)[O]3[Ni]34([NH](Cc5c(ccc(c5)Br)[O]23)C(C[OH]4)(C)C)(N=C=S)[OH]C)C1(C)C)N=C=S.OC.OC
• Title of publication: Unveiling the effects of the in situ generated arene anion radical and imine radical on catecholase like activity: a DFT supported experimental investigation.
• Authors of publication: Dasgupta, Sanchari; Adhikary, Jaydeep; Giri, Sanjib; Bauza, Antonio; Frontera, Antonio; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 10.556 ± 0.003 Å
• b: 18.209 ± 0.006 Å
• c: 20.193 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3881 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No