Information card for entry 4107727

Structure parameters

• Formula: C44 H21 B Cl4 Cu F20 N4
• Calculated formula: C44 H21 B Cl4 Cu F20 N4
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)(Cl)Cl
• Title of publication: Suggestion of an Organometallic Intermediate in an Intramolecular Dechlorination Reaction Involving Copper(I) and a ArCH2Cl Moiety
• Authors of publication: Debabrata Maiti; Amy A. Narducci Sarjeant; Shinobu Itoh; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5644 - 5645
• a: 12.7444 ± 0.0019 Å
• b: 12.953 ± 0.002 Å
• c: 14.82 ± 0.003 Å
• α: 64.73 ± 0.02°
• β: 84.485 ± 0.015°
• γ: 83.126 ± 0.013°
• Cell volume: 2193.7 ± 0.7 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No