Information card for entry 7101341

Structure parameters

• Formula: C222 H300 K8 N12 O106 Ru12
• Calculated formula: C222 H204 K8 N12 O106 Ru12
• SMILES: c1c2cc3c[n]1[Ru]145678([c]9([cH]1[cH]4[c]5([cH]6[cH]79)C)C(C)C)OC(=O)c1c[n]4cc(c1)C(=O)O[Ru]15679%10([n]%11cc%12cc(c%11)C(=O)O[Ru]%11%13%14%15%16%17([n]%18cc%19cc(c%18)C(=O)O[Ru]%18%20%21%22%23%24([n]%25cc%26cc(c%25)C(=O)O[Ru]%25%27%28%29%30%31([n]%32cc(cc(c%32)C(=O)O[Ru]%32%33%34%35%36([n]%37cc%38cc(c%37)C(=O)O[Ru]%37%39%40%41%424(OC(=O)c4cc%43c[n](c4)[Ru]4%44%45%46%47(OC(=O)c%48c[n](cc(c%48)C(=O)O%11)[Ru]%11%48%49%50%51(OC%26=O)(OC(=O)c%26cc(c[n](c%26)[Ru]%26%52%53%54%55(OC%38=O)([c]%38([cH]%26[cH]%52[c]%53([cH]%54[cH]%55%38)C)C(C)C)OC%43=O)C(O%31)=O)[c]%26([cH]%11[cH]%48[c]%49([cH]%50[cH]%51%26)C)C(C)C)(OC%12=O)[c]%11([cH]%47[cH]%46[c]%45([cH]%44[cH]4%11)C)C(C)C)[c]4([cH]%42[cH]%41[c]%40([cH]%39[cH]%374)C)C(C)C)(OC3=O)[c]3([cH]%32[cH]%33[c]%34([cH]%35[cH]%363)C)C(C)C)C(=O)O[Ru]34%11%12%26(OC2=O)([c]2([cH]%26[cH]%12[c]%11([cH]4[cH]32)C)C(C)C)[n]2cc(cc(c2)C(=O)O%24)C(=O)O[Ru]234%11%12([n]%24cc(cc(c%24)C(=O)O8)C(=O)O%10)(OC%19=O)[c]8([cH]2[cH]3[c]4([cH]%11[cH]%128)C)C(C)C)[c]2([cH]%25[cH]%27[c]%28([cH]%29[cH]%302)C)C(C)C)[c]2([cH]%23[cH]%22[c]%21([cH]%20[cH]%182)C)C(C)C)[c]2([cH]%13[cH]%14[c]%15([cH]%16[cH]%172)C)C(C)C)[c]2([cH]1[cH]5[c]6([cH]7[cH]92)C)C(C)C.[K+].[K+].[K+].[K+].OC.CO.CO.OC.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].OC.[K+].[K+].O.[K+].CO.O.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Guest-Induced Formation of an Icosahedral Coordination Cage.
• Authors of publication: T.Brasey; R.Scopelliti; K.Severin
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 31
• a: 34.133 ± 0.003 Å
• b: 32.347 ± 0.003 Å
• c: 26.317 ± 0.003 Å
• α: 90°
• β: 93.534 ± 0.008°
• γ: 90°
• Cell volume: 29001 ± 5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2265
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.256
• Weighted residual factors for all reflections included in the refinement: 0.3121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No