Information card for entry 7043420

Structure parameters

• Formula: C34 H30 Cl4 Cu F12 N2
• Calculated formula: C34 H30 Cl4 Cu F12 N2
• SMILES: FC(c1ccc(C[NH+](CC[NH+](Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1)(F)F.Cl[Cu](Cl)([Cl-])[Cl-]
• Title of publication: Insights on the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions
• Authors of publication: Marti-Rujas, javier; Guo, Fang; Wang, Zhen; Zhang, Jinjing; Li, Hai Tao; Famulari, Antonino
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.363 ± 0.0004 Å
• b: 13.3324 ± 0.0006 Å
• c: 31.828 ± 0.0016 Å
• α: 90°
• β: 96.605 ± 0.002°
• γ: 90°
• Cell volume: 3525.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No