Information card for entry 4122909

Structure parameters

• Formula: C55 H78 Ir2 N12 O15 S4
• Calculated formula: C55 H66 Ir2 N12 O15 S4
• SMILES: [Ir]12345([S]=c6n(ccn6Cc6ccc(cc6)Cn6c(=[S][Ir]789%10([S]=c%11n(Cc%12ccc(Cn%13c(=[S]1)n(cc%13)C)cc%12)ccn%11C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)n(cc6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.CO
• 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: 12.2748 ± 0.0009 Å
• b: 16.6642 ± 0.0012 Å
• c: 18.5597 ± 0.0013 Å
• α: 105.517 ± 0.001°
• β: 106.117 ± 0.001°
• γ: 106.425 ± 0.001°
• Cell volume: 3242.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No