Information card for entry 7031840

Structure parameters

• Formula: C11 H9 Cl2 Cu N5
• Calculated formula: C11 H9 Cl2 Cu N5
• SMILES: [Cu]12(Cl)(Cl)[n]3cccn3c3[n]1c(c1[n]2[nH]cc1)ccc3
• Title of publication: Syntheses and structures of copper complexes of 3-(6-(1H-pyrazol-1-yl)pyridin-2-yl)pyrazol-1-ide and their excellent performance in the syntheses of nitriles and aldehydes.
• Authors of publication: Tan, Da-Wei; Xie, Jing-Bo; Li, Qi; Li, Hong-Xi; Li, Jun-Chi; Li, Hai-Yan; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 14061 - 14071
• a: 10.4435 ± 0.0009 Å
• b: 8.0268 ± 0.0007 Å
• c: 15.2314 ± 0.0013 Å
• α: 90°
• β: 95.37 ± 0.008°
• γ: 90°
• Cell volume: 1271.21 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No