Information card for entry 7019834

Structure parameters

• Formula: C23 H21 Cl2 Cu N5
• Calculated formula: C23 H21 Cl2 Cu N5
• SMILES: [Cu]12(Cl)(Cl)[n]3c([nH]c4ccccc34)C[N]2(Cc2[n]1c1ccccc1[nH]2)Cc1ccccc1
• Title of publication: Structural, spectroscopic, and electrochemical properties of tri- and tetradentate N(3) and N(3)S copper complexes with mixed benzimidazole/thioether donors.
• Authors of publication: Castillo, Ivan; Ugalde-Saldívar, Víctor M; Rodríguez Solano, Laura A; Sánchez Eguía, Brenda N; Zeglio, Erica; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9394 - 9404
• a: 18.583 ± 0.002 Å
• b: 9.5012 ± 0.0011 Å
• c: 25.292 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4465.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No