Information card for entry 7031187

Structure parameters

• Formula: C28 H52 Cu4 I4 N4
• Calculated formula: C28 H52 Cu4 I4 N4
• SMILES: C1CC2CC[N]1(CC2)[Cu]12345[I]6[Cu]7894([I]4[Cu]%1017([N]17CCC(CC1)CC7)([I]28)[I]3[Cu]5694%10[N]12CCC(CC1)CC2)[N]12CCC(CC1)CC2
• 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: 19.7281 ± 0.0006 Å
• b: 19.7281 ± 0.0006 Å
• c: 19.7281 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7678.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No