Information card for entry 4129621

Structure parameters

• Formula: C62 H90 F12 Ir4 N14 O20 S4
• Calculated formula: C60 H74 F6 Ir4 N8 O14 S2
• Title of publication: Rational Design of Polynuclear Organometallic Assemblies from a Simple Heteromultifunctional Ligand.
• Authors of publication: Zhang, Long; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13670 - 13678
• a: 14.2766 ± 0.0015 Å
• b: 12.9614 ± 0.0014 Å
• c: 23.346 ± 0.003 Å
• α: 90°
• β: 105.117 ± 0.002°
• γ: 90°
• Cell volume: 4170.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No