Information card for entry 4333565

Structure parameters

• Common name: LH2CuCl(OTf)
• Formula: C29 H34 Cl Cu F3 N6 O5 S
• Calculated formula: C29 H34 Cl Cu F3 N6 O5 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C[N]12Cc3cccc(c3)NC(=O)c3cccc(C(=O)Nc4cc(C[N]5(CC[N](CC1)(C)[Cu]25Cl)C)ccc4)n3
• Title of publication: Copper-, Palladium-, and Platinum-Containing Complexes of an Asymmetric Dinucleating Ligand
• Authors of publication: Mohammad Reza Halvagar; Benjamin Neisen; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 793 - 799
• a: 8.1504 ± 0.0007 Å
• b: 24.73 ± 0.002 Å
• c: 16.3917 ± 0.0013 Å
• α: 90°
• β: 103.585 ± 0.001°
• γ: 90°
• Cell volume: 3211.5 ± 0.5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 8
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No