Information card for entry 4122921

Structure parameters

• Formula: C89 H128 F12 Ir2 N12 O17 S10
• Calculated formula: C87 H112 F12 Ir2 N12 O15 S10
• SMILES: [Ir]123456([S]=c7n(ccn7Cc7c(c(c(cc7C)C)Cn7c(=[S][Ir]89%10%11([S]=c%12n(Cc%13c(c(Cn%14c(=[S]1)n(cc%14)C)c(cc%13C)C)C)ccn%12C)([S]=c1n(Cc%12c(c(Cn%13c(=[S]2)n(cc%13)C)c(cc%12C)C)C)ccn1C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)n(cc7)C)C)C)[c]1([c]3([c]4([c]5([c]61C)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.S(=O)(=O)([O-])C(F)(F)F.CCOCC.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: 15.7876 ± 0.0013 Å
• b: 16.5051 ± 0.0014 Å
• c: 24.296 ± 0.002 Å
• α: 80.297 ± 0.001°
• β: 78.457 ± 0.001°
• γ: 65.489 ± 0.001°
• Cell volume: 5617.9 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No