Information card for entry 4304384

Structure parameters

• Common name: [Ni(zine)2]
• Formula: C32 H44 N2 Ni O2 S2
• Calculated formula: C32 H44 N2 Ni O2 S2
• SMILES: c12c(C(C)(C)C)cc(c3c2[N]([Ni]2(O1)[N]1c4c(c(cc(c4O2)C(C)(C)C)C(C)(C)C)SCC=1)=CCS3)C(C)(C)C
• Title of publication: Counterions Influence Reactivity of Metal Ions with Cysteinyldopa Model Compounds
• Authors of publication: Yohannes T. Tesema; David M. Pham; Katherine J. Franz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1087 - 1095
• a: 12.6926 ± 0.0007 Å
• b: 8.9361 ± 0.0005 Å
• c: 14.6865 ± 0.0007 Å
• α: 90°
• β: 108.518 ± 0.003°
• γ: 90°
• Cell volume: 1579.53 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No