Information card for entry 4069882

Structure parameters

• Formula: C16 H22 Cl2 N10 Ni O8
• Calculated formula: C16 H22 Cl2 N10 Ni O8
• SMILES: C1(=[NH][Ni]2([n]3cccn13)([n]1n(C(=[NH]2)C)ccc1)([n]1[nH]ccc1)[n]1[nH]ccc1)C.Cl(=O)(=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: 8.4875 ± 0.0005 Å
• b: 8.5181 ± 0.0005 Å
• c: 34.6576 ± 0.0019 Å
• α: 90°
• β: 90.341 ± 0.001°
• γ: 90°
• Cell volume: 2505.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No