Information card for entry 4315154

Structure parameters

• Common name: eisjfm43
• Formula: C48 H40 Cu4 I4 N12
• Calculated formula: C48 H40 Cu4 I4 N12
• SMILES: c1c2c3c(cccc3)c3n4[n](n(c3)Cc3ccccc3)[Cu]3567[I][Cu]897[I]6[Cu]673([Cu]4([n]2nn1Cc1ccccc1)([I]56)[I]7)[n]1n8c(c2c(c3cn(n[n]93)Cc3ccccc3)cccc2)cn1Cc1ccccc1
• Title of publication: Tetranuclear Copper(I) Iodide Complexes of Chelating Bis(1-benzyl-1H-1,2,3-triazole) Ligands: Structural Characterization and Solid State Photoluminescence
• Authors of publication: Gerald F. Manbeck; William W. Brennessel; Christopher M. Evans; Richard Eisenberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2834 - 2843
• a: 9.4633 ± 0.0007 Å
• b: 11.0674 ± 0.0008 Å
• c: 12.2561 ± 0.0009 Å
• α: 90.175 ± 0.002°
• β: 108.66 ± 0.001°
• γ: 100.074 ± 0.001°
• Cell volume: 1195.01 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No