Information card for entry 4122915

Structure parameters

• Formula: C46 H62 F12 Ir2 N8 O12 S8
• Calculated formula: C45 H62 F9 Ir2 N8 O9 S7
• SMILES: [Ir]12345([S]=c6n(ccn6CCCn6c(=[S][Ir]789%10([S]=c%11n(ccn%11CCCn%11c(=[S]1)n(cc%11)C)C)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)n(cc6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 34.139 ± 0.014 Å
• b: 11.739 ± 0.005 Å
• c: 35.255 ± 0.014 Å
• α: 90°
• β: 108.581 ± 0.006°
• γ: 90°
• Cell volume: 13392 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No