Information card for entry 4122922

Structure parameters

• Formula: C93 H124 F12 Ir2 N12 O23 S10
• Calculated formula: C89 H96 F9 Ir2 N12 O11 S9
• SMILES: [Ir]123456([S]=c7n(ccn7Cc7ccc(cc7)c7ccc(cc7)Cn7c(=[S][Ir]89%10%11([S]=c%12n(Cc%13ccc(c%14ccc(Cn%15c(=[S]1)n(cc%15)C)cc%14)cc%13)ccn%12C)([S]=c1n(Cc%12ccc(c%13ccc(Cn%14c(=[S]2)n(cc%14)C)cc%13)cc%12)ccn1C)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)n(cc7)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.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: 19.579 ± 0.007 Å
• b: 20.736 ± 0.008 Å
• c: 28.869 ± 0.011 Å
• α: 90°
• β: 96.224 ± 0.005°
• γ: 90°
• Cell volume: 11651 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No