Information card for entry 1569773

Structure parameters

• Formula: C120 H120 Cl4 Ir4 N8 Na O13
• Calculated formula: C120 H120 Cl4 Ir4 N8 Na O13
• SMILES: [Ir]12345(Cl)([n]6cc7OCc8cccc(COc9ccc%10[n]([Ir]%11%12%13%14(Cl)([N]%15c%16cccc(OCc%17cccc(COc%18cccc([N]1=C(O[Na]1(OC%10=%15)(OC%10=[N]%15[Ir]%19%20%21%22(Cl)([n]%23cc(OCc%24cccc(COc%25ccc%26[n]([Ir]%27%28%29%30(Cl)([N](c%31cccc(OCc%32cccc(COc%33cccc%15c%33)c%32)c%31)=C%26O1)[c]1([c]%27([c]%28([c]%29([c]%301C)C)C)C)C)c%25)c%24)ccc%10%23)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)[OH2])c6cc7)c%18)c%17)c%16)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)c9)c8)[c]1([c]3([c]2([c]4([c]51C)C)C)C)C
• Title of publication: Lewis acid-driven self-assembly of diiridium macrocyclic catalysts imparts substrate selectivity and glutathione tolerance.
• Authors of publication: Nguyen, Hieu D.; Jana, Rahul D.; Campbell, Dylan T.; Tran, Thi V.; Do, Loi H.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 10264 - 10272
• a: 27.7943 ± 0.0005 Å
• b: 16.036 ± 0.0003 Å
• c: 34.0568 ± 0.0006 Å
• α: 90°
• β: 110.683 ± 0.001°
• γ: 90°
• Cell volume: 14201.1 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No