Information card for entry 4327764

Structure parameters

• Formula: C36 H56 Cu4 I4 N2 P2
• Calculated formula: C36 H56 Cu4 I4 N2 P2
• SMILES: c1cccc2[n]1[Cu]1345[I][Cu]6784[I]41[Cu]198([I][Cu]549([I]361)[P](C2)(C1CCCCC1)C1CCCCC1)[n]1ccccc1C[P]7(C1CCCCC1)C1CCCCC1
• Title of publication: Cu4I4 Clusters Supported by P^N-type Ligands: New Structures with Tunable Emission Colors
• Authors of publication: Zhiwei Liu; Peter I. Djurovich; Matthew T. Whited; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 230 - 236
• a: 9.6249 ± 0.0004 Å
• b: 19.2866 ± 0.0009 Å
• c: 22.531 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4182.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No