Information card for entry 1571673

Structure parameters

• Chemical name: <i>trans</i>-Dichloridobis(secnidazole-κ<i>N</i>^3^)copper(II)
• Formula: C14 H22 Cl2 Cu N6 O6
• Calculated formula: C14 H22 Cl2 Cu N6 O6
• SMILES: c1(C)n(c(c[n]1[Cu]([n]1c(C)n(c(c1)N(=O)=O)C[C@H](C)O)(Cl)Cl)N(=O)=O)C[C@@H](C)O
• Title of publication: trans-Dichloridobis(secnidazole-κN 3)copper(II)
• Authors of publication: Angel-Nieto, Ismael; Arroyo-Carmona, Rosa Elena; Pérez-Benítez, Aarón; Aguirre-Hernández, Gerardo; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 5
• Pages of publication: x240376
• a: 4.6536 ± 0.0003 Å
• b: 8.2542 ± 0.0003 Å
• c: 13.682 ± 0.0006 Å
• α: 78.092 ± 0.004°
• β: 82.801 ± 0.004°
• γ: 85.469 ± 0.004°
• Cell volume: 509.42 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No