Information card for entry 7043424

Structure parameters

• Formula: C34 H30 Cd Cl4 F12 N2
• Calculated formula: C34 H30 Cd Cl4 F12 N2
• SMILES: [Cd](Cl)(Cl)([Cl-])[Cl-].FC(F)(F)c1ccc(C[NH+](Cc2ccc(cc2)C(F)(F)F)CC[NH+](Cc2ccc(cc2)C(F)(F)F)Cc2ccc(cc2)C(F)(F)F)cc1
• 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: 14.8842 ± 0.0013 Å
• b: 9.26 ± 0.0008 Å
• c: 28.75 ± 0.003 Å
• α: 90°
• β: 98.718 ± 0.003°
• γ: 90°
• Cell volume: 3916.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No