Information card for entry 4069881

Structure parameters

• Formula: C16 H22 Cl2 N10 Ni O8
• Calculated formula: C16 H22 Cl2 N10 Ni O8
• SMILES: c1cc[n]([nH]1)[Ni]([n]1ccc[nH]1)([n]1ccc[nH]1)([n]1ccc[nH]1)([N]#CC)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Effects of the Counteranion on the Pyrazole−Nitrile Coupling Reaction Mediated by Nickel(II) Ions
• Authors of publication: Hsieh, Chang-Chih; Lee, Chia-Jung; Horng, Yih-Chern
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 4923
• a: 10.2512 ± 0.0007 Å
• b: 15.4555 ± 0.0011 Å
• c: 7.8203 ± 0.0006 Å
• α: 90°
• β: 96.33 ± 0.005°
• γ: 90°
• Cell volume: 1231.47 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No