Information card for entry 7717698

Structure parameters

• Formula: C12 H18 Cl2 Cu N6 O8
• Calculated formula: C12 H18 Cl2 Cu N6 O8
• Title of publication: Cu(II)-mediated tautomerization for the pyrazole-nitrile coupling reaction.
• Authors of publication: Hsieh, Chang-Chih; Chen, Chia-Wei; Chiang, Ming-Hsi; Horng, Yih-Chern
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1334 - 1342
• a: 5.3447 ± 0.0003 Å
• b: 13.7312 ± 0.0007 Å
• c: 13.2253 ± 0.0006 Å
• α: 90°
• β: 92.85 ± 0.004°
• γ: 90°
• Cell volume: 969.39 ± 0.09 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: 0.0596
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No