Information card for entry 4311628

Structure parameters

• Formula: C42 H44 Cl2 Cu2 F12 N10 O P2
• Calculated formula: C42 H44 Cl2 Cu2 F12 N10 O P2
• SMILES: C1c2cccc[n]2[Cu]23([N]1(Cc1cccc[n]21)Cc1[n]3cc(cc1)COCc1ccc2[n](c1)[Cu]13([N](Cc4cccc[n]14)(Cc1cccc[n]31)C2)Cl)Cl.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Mono-, Bi-, and Trinuclear CuII-Cl Containing Products Based on the Tris(2-pyridylmethyl)amine Chelate Derived from Copper(I) Complex Dechlorination Reactions of Chloroform
• Authors of publication: Baldo Lucchese; Kristi J. Humphreys; Dong-Heon Lee; Christopher D. Incarvito; Roger D. Sommer; Arnold L. Rheingold; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5987 - 5998
• a: 9.063 ± 0.0014 Å
• b: 9.3867 ± 0.0015 Å
• c: 29.189 ± 0.004 Å
• α: 90°
• β: 90.148 ± 0.003°
• γ: 90°
• Cell volume: 2483.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No