Information card for entry 7103050

Structure parameters

• Formula: C72 H88 F12 Ir4 N4 O24 S4
• Calculated formula: C72 H80 F12 Ir4 N4 O24 S4
• SMILES: c1cc2cc[n]1[Ir]13456([O]=C7C(O1)=[O][Ir]189%10([n]%11ccc(cc%11)C=Cc%11cc[n](cc%11)[Ir]%11%12%13%14%15([O]=C%16O[Ir]%17%18%19%20([n]%21ccc(cc%21)C=C2)([O]=C%16O%11)[c]2([c]%17([c]%18([c]%19([c]%202C)C)C)C)C)[c]2([c]%12([c]%13([c]%14([c]%152C)C)C)C)C)(O7)[c]2([c]1([c]8([c]9([c]%102C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Template-controlled topochemical photodimerization based on "organometallic macrocycles" through single-crystal to single-crystal transformation.
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Wang, Guo-Liang; Jin, Guo-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 1807 - 1809
• a: 13.977 ± 0.004 Å
• b: 24.358 ± 0.007 Å
• c: 14.728 ± 0.004 Å
• α: 90°
• β: 105.768 ± 0.005°
• γ: 90°
• Cell volume: 4825 ± 2 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: 0.1549
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No