Information card for entry 4311627

Structure parameters

• Formula: C59 H60 Cl3 Cu3 F18 N14 P3
• Calculated formula: C59 H60 Cl3 Cu3 F18 N14 P3
• SMILES: [Cu]123(Cl)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3c(ccc1)CN(Cc1[n]2[Cu]34(Cl)[N](Cc5[n]3cccc5)(Cc3[n]4cccc3)Cc2ccc1)Cc1[n]2[Cu]34(Cl)[N](Cc5[n]3cccc5)(Cc3[n]4cccc3)Cc2ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• 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: 17.7763 ± 0.0016 Å
• b: 14.4071 ± 0.0013 Å
• c: 30.088 ± 0.002 Å
• α: 90°
• β: 96.312 ± 0.002°
• γ: 90°
• Cell volume: 7659 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No