Information card for entry 7020937

Structure parameters

• Formula: C90 H99 Cl6 F18 Ir6 N12 O9 P3
• Calculated formula: C90 H96 Cl6 F18 Ir6 N12 O9 P3
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n]12c3c4[n]5c(O[Ir]67895([OH2])[c]5([c]6([c]7([c]8([c]95C)C)C)C)C)[n](c3nc3cc(c(cc13)Cl)Cl)[Ir]13567([c]8([c]1([c]3([c]5([c]68C)C)C)C)C)[n]1c3c([n]5c(O[Ir]689%105([OH2])[c]5([c]6([c]8([c]9([c]%105C)C)C)C)C)[n](c3nc3cc(c(cc13)Cl)Cl)[Ir]13568([c]9([c]1([c]3([c]5([c]69C)C)C)C)C)[n]1c3c([n]5c(O[Ir]69%10%115([OH2])[c]5([c]6([c]9([c]%10([c]%115C)C)C)C)C)[n]([Ir]569%102(O4)[c]2([c]5([c]6([c]9([c]%102C)C)C)C)C)c3nc2cc(c(cc12)Cl)Cl)O8)O7.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A triangular prismatic hexanuclear iridium(iii) complex bridged by flavin analogues showing reversible redox processes.
• Authors of publication: Inui, Yuji; Shiro, Motoo; Kusukawa, Takahiro; Fukuzumi, Shunichi; Kojima, Takahiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2773 - 2778
• a: 16.0783 ± 0.0006 Å
• b: 16.0783 ± 0.0006 Å
• c: 74.528 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16685.2 ± 1.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No