Information card for entry 7716562

Structure parameters

• Chemical name: ND-249_auto__ final clear data
• Formula: C39 H40 N Ni O P S
• Calculated formula: C39 H40 N Ni O P S
• 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: 19.2573 ± 0.0001 Å
• b: 13.2144 ± 0.0001 Å
• c: 13.0939 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3332.05 ± 0.04 ų
• Cell temperature: 101 ± 1 K
• Ambient diffraction temperature: 101 ± 1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No