Information card for entry 4067782

Structure parameters

• Formula: C96 H100 F12 Ir4 N8 O16 S4
• Calculated formula: C95 H100 F9 Ir4 N8 O13 S3
• SMILES: [Ir]123456([N](=C7C(=[N]([Ir]89%10%11([n]%12ccc([C@@H]%13[C@@H]([C@@H]%14[C@H]%13c%13cc[n]([Ir]%15%16%17%18([N](=C%19O[Ir]%20%21%22%23([N](=C%19O%15)c%15ccccc%15)([n]%15ccc%14cc%15)[c]%14([c]%20([c]%21([c]%22([c]%23%14C)C)C)C)C)c%14ccccc%14)[c]%14([c]%16([c]%17([c]%18([c]%14C)C)C)C)C)cc%13)c%13cc[n]1cc%13)cc%12)(O7)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c1ccccc1)O2)c1ccccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• 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: 15.272 ± 0.006 Å
• b: 16.769 ± 0.007 Å
• c: 22.522 ± 0.01 Å
• α: 101.9 ± 0.006°
• β: 95.976 ± 0.006°
• γ: 94.781 ± 0.006°
• Cell volume: 5581 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1287
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No