Information card for entry 7053209

Structure parameters

• Formula: C38 H28.71 Cl3.29 N4 O8
• Calculated formula: C38 H28.704 Cl3.296 N4 O8
• Title of publication: Copper(ii) ionic liquid catalyzed cyclization‒aromatization of hydrazones with dimethyl acetylenedicarboxylate: a green synthesis of fully substituted pyrazoles
• Authors of publication: Safaei, Shirin; Mohammadpoor-Baltork, Iraj; Khosropour, Ahmad Reza; Moghadam, Majid; Tangestaninejad, Shahram; Mirkhani, Valiollah
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 7
• Pages of publication: 2037
• a: 29.363 ± 0.005 Å
• b: 9.591 ± 0.005 Å
• c: 15.551 ± 0.005 Å
• α: 90 ± 0.005°
• β: 119.839 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3799 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2934
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.644
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No