Information card for entry 7008593

Structure parameters

• Formula: C25 H22 N6 Ni O3 S2
• Calculated formula: C25 H22 N6 Ni O3 S2
• SMILES: [Ni]12345[S](c6c(N3C(=O)c3[n]2ccnc3)cccc6)CC[S]1c1ccccc1N4C(=O)c1[n]5ccnc1.OC
• Title of publication: Structure and properties of bivalent nickel and copper complexes with pyrazine-amide-thioether coordination: stabilization of trivalent nickel.
• Authors of publication: Kumar Singh, Akhilesh; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 17
• Pages of publication: 2886 - 2891
• a: 8.937 ± 0.007 Å
• b: 10.803 ± 0.008 Å
• c: 14.305 ± 0.011 Å
• α: 106.821 ± 0.013°
• β: 100.367 ± 0.014°
• γ: 98.199 ± 0.013°
• Cell volume: 1272.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No