Information card for entry 4107852

Structure parameters

• Formula: C48 H60 Cu3 I3 O8.5 S4
• Calculated formula: C48 H60 Cu3 I3 O8.5 S4
• Title of publication: Temperature-Dependent 3-D CuI Coordination Polymers of Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and Photoluminescence Change on Coordinated Solvent Removal
• Authors of publication: Jai Young Lee; So Young Lee; Wonbo Sim; Ki-Min Park; Jineun Kim; Shim Sung Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6902 - 6903
• a: 16.151 ± 0.003 Å
• b: 18.445 ± 0.003 Å
• c: 18.064 ± 0.003 Å
• α: 90°
• β: 91.451 ± 0.003°
• γ: 90°
• Cell volume: 5379.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3169
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.3215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No