Information card for entry 7028309

Structure parameters

• Formula: C31 H37 N7 Ni2 O3 S3
• Calculated formula: C31 H37 N7 Ni2 O3 S3
• SMILES: [Ni]123([O]4[Ni]5([N](=Cc6c4c(cc(C(C)(C)C)c6)C=[N]1CCc1[n]2cccc1)CCc1[n]5cccc1)([N]3=C=S)(N=C=S)[OH]C)(N=C=S)[OH]C
• Title of publication: A radical pathway in catecholase activity with nickel(II) complexes of phenol based "end-off" compartmental ligands.
• Authors of publication: Ghosh, Totan; Adhikary, Jaydeep; Chakraborty, Prateeti; Sukul, Pradip K.; Jana, Mahendra Sekhar; Mondal, Tapan Kumar; Zangrando, Ennio; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 841 - 852
• a: 14.3491 ± 0.0005 Å
• b: 15.1151 ± 0.0005 Å
• c: 17.3889 ± 0.0006 Å
• α: 90°
• β: 110.966 ± 0.001°
• γ: 90°
• Cell volume: 3521.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No