Information card for entry 7716561

Structure parameters

• Formula: C29 H46 N2 Ni O S2
• Calculated formula: C29 H46 N2 Ni O S2
• Title of publication: Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom transfer reaction: implication to the sulfide oxidase function of Cu/Zn-superoxide dismutase.
• Authors of publication: Bag, Jayanta; Das, Surajit; Pal, Kuntal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 12773 - 12782
• a: 29.6327 ± 0.0003 Å
• b: 29.6327 ± 0.0003 Å
• c: 18.1052 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13768.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No