Information card for entry 4067779

Structure parameters

• Formula: C96 H100 F12 Ir4 N8 O16 S4
• Calculated formula: C96 H100 F12 Ir4 N8 O16 S4
• SMILES: C12=[O][Ir]34567(N(C1=[O][Ir]189%10(N2c2ccccc2)([n]2ccc(cc2)/C=C/c2cc[n](cc2)[Ir]2%11%12%13%14(N(C%15=[O][Ir]%16%17%18%19(N(C%15=[O]2)c2ccccc2)([n]2ccc(cc2)/C=C/c2cc[n]3cc2)[c]2([c]%16([c]%17([c]%18([c]%192C)C)C)C)C)c2ccccc2)[c]2([c]%11([c]%12([c]%13([c]%142C)C)C)C)C)[c]2([c]1(C)[c]8(C)[c]9([c]%102C)C)C)c1ccccc1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: [2+2] Photodimerization in the Solid State Aided by Molecular Templates of Rectangular Macrocycles Bearing Oxamidato Ligands
• Authors of publication: Zhang, Wan-Zheng; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2842
• a: 43.871 ± 0.014 Å
• b: 15.719 ± 0.004 Å
• c: 16.759 ± 0.005 Å
• α: 90°
• β: 97.747 ± 0.007°
• γ: 90°
• Cell volume: 11452 ± 6 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: 0.0904
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No