Information card for entry 7028311

Structure parameters

• Formula: C31 H35 N5 Ni2 O5 S
• Calculated formula: C31 H35 N5 Ni2 O5 S
• 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: 12.9741 ± 0.001 Å
• b: 15.3525 ± 0.0012 Å
• c: 17.3173 ± 0.0014 Å
• α: 90°
• β: 108.652 ± 0.003°
• γ: 90°
• Cell volume: 3268.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No