Information card for entry 7043788

Structure parameters

• Formula: C30 H44 Br2 N6 Ni2 O8
• Calculated formula: C30 H42 Br2 N4 Ni2 O10
• SMILES: c12C=[N]3C(C[OH][Ni]43([O](c1ccc(c2)Br)[Ni]12([N](=Cc3c([O]41)ccc(c3)Br)C(C[OH]2)(C)C)(OC(=O)C)[OH2])(OC(=O)C)[OH2])(C)C.N#CC.N#CC
• 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: 13.05 ± 0.002 Å
• b: 13.181 ± 0.002 Å
• c: 11.5502 ± 0.0019 Å
• α: 90°
• β: 112.782 ± 0.002°
• γ: 90°
• Cell volume: 1831.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No