Information card for entry 4122912

Structure parameters

• Formula: C60 H78 Cl2 F6 Ir2 N8 O6 S6
• Calculated formula: C60 H78 Cl2 F6 Ir2 N8 O6 S6
• SMILES: C12=[S][Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)[S]=C3N(Cc4c(c(CN5C(=[S][Ir]6789([S]=C%10N(Cc%11c(c(CN2C=CN1C)c(cc%11C)C)C)C=CN%10C)([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)Cl)N(C=C5)C)c(cc4C)C)C)C=CN3C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders.
• Authors of publication: Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14608
• a: 16.7688 ± 0.001 Å
• b: 29.1467 ± 0.0018 Å
• c: 16.8413 ± 0.001 Å
• α: 90°
• β: 115.984 ± 0.001°
• γ: 90°
• Cell volume: 7399.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No