Information card for entry 7021996

Structure parameters

• Formula: C35.59 H48.44 Cl4 Cu2 N11.09 O2.17
• Calculated formula: C28 H30 Cl4 Cu2 N10
• SMILES: [Cu]12(Cl)(Cl)[n]3ccccc3c3[n]1nn(c3)Cc1cccc(c1)Cn1n[n]3[Cu](Cl)(Cl)([n]4c(c3c1)cccc4)[N]13CC[N]2(CC1)CC3
• Title of publication: Cyclic pyridyltriazole-Cu(ii) dimers as supramolecular hosts.
• Authors of publication: Pokharel, Uttam R.; Fronczek, Frank R.; Maverick, Andrew W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14064 - 14067
• a: 11.904 ± 0.002 Å
• b: 12.344 ± 0.002 Å
• c: 14.031 ± 0.003 Å
• α: 92.315 ± 0.009°
• β: 91.163 ± 0.009°
• γ: 105.201 ± 0.008°
• Cell volume: 1987 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No