Information card for entry 4071842

Structure parameters

• Formula: C136 H124 F18 N12 O30 Ru6 S6
• Calculated formula: C136 H124 F18 N12 O30 Ru6 S6
• SMILES: 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([cH]8[cH]6[c]5([cH]4[cH]19)C(C)C)C)([n]1ccc(cc1)c1nc4c5cc[n](cc5)[Ru]5689%10%11([c]%12(C)[cH]5[cH]6[c]8([cH]9[cH]%10%12)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(c8nc2nc(c2cc[n](cc2)[Ru]29%10%12%13%14([c]%15([cH]%13[cH]%12[c]%10([cH]9[cH]2%15)C(C)C)C)Oc2c(cc9c(c2)O[Ru]2%10%12%13%15([c]%16([cH]2[cH]%10[c]%12([cH]%13[cH]%15%16)C(C)C)C)([n]2ccc(c(n4)n1)cc2)O9)O%14)n8)cc5)O6)O%11)O3)O7.c12c3c(ccc1)ccc1c3c(cc2)ccc1.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
• 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: 18.7817 ± 0.001 Å
• b: 19.361 ± 0.0009 Å
• c: 26.7142 ± 0.0013 Å
• α: 74.084 ± 0.004°
• β: 85.777 ± 0.004°
• γ: 62.672 ± 0.003°
• Cell volume: 8283.6 ± 0.8 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: 0.1747
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.3357
• Weighted residual factors for all reflections included in the refinement: 0.3672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No