Information card for entry 4122918

Structure parameters

• Formula: C77 H114 Ir2 N18 O19 S6
• Calculated formula: C75 H98 Ir2 N17 O12 S6
• SMILES: [Ir]123456([S]=c7n(ccn7Cc7ccc(cc7)Cn7c(=[S][Ir]89%10%11([S]=c%12n(Cc%13ccc(Cn%14c(=[S]1)n(cc%14)C)cc%13)ccn%12C)([S]=c1n(Cc%12ccc(Cn%13c(=[S]2)n(cc%13)C)cc%12)ccn1C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)n(cc7)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].C(=O)N(C)C.C(=O)N(C)C.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: 14.749 ± 0.0012 Å
• b: 15.4204 ± 0.0013 Å
• c: 22.4129 ± 0.0018 Å
• α: 86.922 ± 0.001°
• β: 72.937 ± 0.002°
• γ: 83.271 ± 0.002°
• Cell volume: 4838.5 ± 0.7 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: 0.1099
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No