Information card for entry 7006134

Structure parameters

• Formula: C108 H114 F18 Ir6 N12 O30 S6
• Calculated formula: C102 H114 Ir6 N12 O12
• SMILES: C12=[O][Ir]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[n]3ccc(cc3)c3nc4c5cc[n](cc5)[Ir]5689%10([c]%11([c]%10([c]9([c]8([c]5%11C)C)C)C)C)[O]=C5C(=[O][Ir]89%10%11([c]%12([c]%11([c]%10([c]9([c]8%12C)C)C)C)C)([n]8ccc(cc8)c8nc(c9cc[n](cc9)[Ir]9%10%11%12%13([c]%14([c]%13([c]%12([c]%11([c]9%14C)C)C)C)C)[O]=C9C(=[O][Ir]%11%12%13%14([c]%15([c]%14([c]%13([c]%12([c]%11%15C)C)C)C)C)([n]%11ccc(cc%11)c(n3)n4)O9)O%10)nc(c3cc[n](cc3)[Ir]349%10([c]%11([c]%10([c]9([c]4([c]3%11C)C)C)C)C)([O]=C1O7)O2)n8)O5)O6
• Title of publication: Chiral or not chiral? A case study of the hexanuclear metalloprisms [Cp(6)M(6)(micro(3)-tpt-kappaN)(2)(micro-C2O4-kappaO)(3)]6+ (M = Rh, Ir, tpt = 2,4,6-tri(pyridin-4-yl)-1,3,5-triazine).
• Authors of publication: Govindaswamy, Padavattan; Linder, David; Lacour, Jérôme; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 39
• Pages of publication: 4457 - 4463
• a: 50.159 ± 0.006 Å
• b: 50.159 ± 0.006 Å
• c: 50.159 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 126196 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 228
• Hermann-Mauguin space group symbol: F d -3 c :2
• Hall space group symbol: -F 4ud 2vw 3
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1435
• 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