Information card for entry 4304573

Structure parameters

• Formula: C21 H25 Cl2 Cu N3 O S2
• Calculated formula: C21 H25 Cl2 Cu N3 O S2
• SMILES: [Cu]12(Cl)([S](c3c(c4[n]2n(C(c2c(c(OC)c(c[n]12)C)C)CSC)cc4)cccc3)C)Cl
• Title of publication: CuI Complexes with N,N',S,S' Scorpionate Ligands: Evidence for Dimer-Monomer Equilibria
• Authors of publication: Marcello Gennari; Matteo Tegoni; Maurizio Lanfranchi; Maria Angela Pellinghelli; Marco Giannetto; Luciano Marchiò
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2223 - 2232
• a: 15.096 ± 0.006 Å
• b: 8.415 ± 0.003 Å
• c: 18.922 ± 0.008 Å
• α: 90°
• β: 101.82 ± 0.01°
• γ: 90°
• Cell volume: 2352.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No