Information card for entry 7031190

Structure parameters

• Formula: C28 H52 Cu4 I4 N4 O4
• Calculated formula: C28 H48 Cu4 I4 N4 O4
• SMILES: C1CC2CC[N]1(C[C@@H]2O)[Cu]12345[Cu]6789([N]%10%11CCC([C@@H](C%10)O)CC%11)[Cu]%10%111([N]1%12CCC([C@@H](C1)O)CC%12)([Cu]26([N]12CCC([C@H](C2)O)CC1)([I]8%10)([I]4%11)[I]59)[I]37.C1CC2CC[N]1(C[C@H]2O)[Cu]12345[Cu]6789([N]%10%11CCC([C@H](C%10)O)CC%11)[Cu]%10%111([N]1%12CCC([C@H](C1)O)CC%12)([Cu]26([N]12CCC([C@@H](C2)O)CC1)([I]8%10)([I]4%11)[I]59)[I]37
• Title of publication: Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state.
• Authors of publication: Mazzeo, Paolo P.; Maini, Lucia; Petrolati, Alex; Fattori, Valeria; Shankland, Kenneth; Braga, Dario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9448 - 9455
• a: 37.444 ± 0.004 Å
• b: 12.2662 ± 0.0008 Å
• c: 20 ± 0.002 Å
• α: 90°
• β: 113.38 ± 0.01°
• γ: 90°
• Cell volume: 8431.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1866
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No