Information card for entry 4068001

Structure parameters

• Formula: C11 H4 Cl Cu F5 N
• Calculated formula: C11 H4 Cl Cu F5 N
• SMILES: [Cu](c1c(c(c(c(c1F)F)F)F)F)[n]1c(Cl)cccc1
• Title of publication: Pentafluorophenyl Copper‒Pyridine Complexes: Synthesis, Supramolecular Structures via Cuprophilic and π-Stacking Interactions, and Solid-State Luminescence
• Authors of publication: Doshi, Ami; Sundararaman, Anand; Venkatasubbaiah, Krishnan; Zakharov, Lev N.; Rheingold, Arnold L.; Myahkostupov, Mykhaylo; Piotrowiak, Piotr; Jäkle, Frieder
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1546
• a: 12.5523 ± 0.0002 Å
• b: 7.1538 ± 0.0002 Å
• c: 24.891 ± 0.0005 Å
• α: 90°
• β: 98.521 ± 0.001°
• γ: 90°
• Cell volume: 2210.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No