Information card for entry 4071843

Structure parameters

• Formula: C140 H126 F18 N12 O30 Ru6 S6
• Calculated formula: C140 H126 F18 N12 O30 Ru6 S6
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.c1cc2cc[n]1[Ru]134567([c]8([cH]6[cH]5[c]4([cH]3[cH]18)C(C)C)C)Oc1c(cc3c(c1)O[Ru]14568([c]9(C)[cH]1[cH]4[c]5([cH]6[cH]89)C(C)C)([n]1ccc(cc1)c1nc4c5cc[n](cc5)[Ru]5689%10%11([c]%12([cH]%10[cH]9[c]8([cH]6[cH]5%12)C(C)C)C)Oc5c(cc6c(c5)O[Ru]589%10%12([c]%13([cH]5[cH]8[c]9([cH]%10[cH]%12%13)C(C)C)C)([n]5ccc(c8nc(c9cc[n](cc9)[Ru]9%10%12%13%14%15([c]%16([cH]9[cH]%10[c]%12([cH]%13[cH]%14%16)C(C)C)C)Oc9c(cc%10c(c9)O[Ru]9%12%13%14%16([c]%17([cH]9[cH]%12[c]%13([cH]%14[cH]%16%17)C(C)C)C)([n]9ccc(c(n4)n1)cc9)O%10)O%15)nc2n8)cc5)O6)O%11)O3)O7.c12c3c4c5c(c1cccc2)cccc5ccc4ccc3
• Title of publication: Encapsulation of Aromatic Molecules in Hexanuclear Arene Ruthenium Cages: A Strategy to Build Up Organometallic Carceplex Prisms with a Dangling Arm Standing Out
• Authors of publication: Mattsson, Johan; Govindaswamy, Padavattan; Furrer, Julien; Sei, Yoshihisa; Yamaguchi, Kentaro; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4346
• a: 19.1093 ± 0.001 Å
• b: 18.7712 ± 0.001 Å
• c: 26.8471 ± 0.0016 Å
• α: 85.978 ± 0.005°
• β: 73.075 ± 0.004°
• γ: 63.455 ± 0.004°
• Cell volume: 8221.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No