Information card for entry 7043421

Structure parameters

• Formula: C44 H60 Cl4 Cu N2 O2
• Calculated formula: C44 H60 Cl4 Cu N2 O2
• SMILES: C(c1ccc(cc1)C)[NH+](Cc1ccc(cc1)C)CC[NH+](Cc1ccc(cc1)C)Cc1ccc(cc1)C.OC1CCCC1.Cl[Cu](Cl)([Cl-])[Cl-].OC1CCCC1
• 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: 15.096 ± 0.003 Å
• b: 10.201 ± 0.002 Å
• c: 29.484 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4540.4 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2753
• Weighted residual factors for all reflections included in the refinement: 0.3306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No