Information card for entry 7102816

Structure parameters

• Formula: C176 H170 F24 N16 O43 Ru8 S8
• Calculated formula: C176 H164 F24 N16 O43 Ru8 S8
• SMILES: [Ru]1234567([n]8ccc(C9=c%10[nH]c(=C%11C%12=NC(=C%13c%14[nH]c(C(=C%15N=C9C=C%15)c9cc[n]([Ru]%15%16%17%18%19%20([O]=C%21O[Ru]%22%23%24%25%26([n]%27ccc(C%28=c%29[nH]c(=C(C%30=NC(=C(c%31[nH]c(C(=C%32N=C%28C=C%32)c%28cc[n]([Ru]%32%33%34%35%36%37([O]=C%38C(=[O][Ru]%39%40%41%42%43([n]%44ccc%13cc%44)(O%38)[c]%13([cH]%43[cH]%42[c]%41([cH]%40[cH]%39%13)C)C(C)C)O%32)[c]%13([cH]%37[cH]%36[c]%35([cH]%34[cH]%33%13)C)C(C)C)cc%28)cc%31)c%13cc[n]([Ru]%28%31%32%33%34%35([O]=C%36C(=[O][Ru]%37%38%39%40%41([n]%42ccc%11cc%42)(O%36)[c]%11([cH]%37[cH]%38[c]%39([cH]%40[cH]%41%11)C)C(C)C)O%28)[c]%11([cH]%31[cH]%32[c]%33([cH]%34[cH]%35%11)C)C(C)C)cc%13)C=C%30)c%11cc[n]([Ru]%13%28%30%31%32%33([O]=C(C(=[O]2)O%13)O1)[c]1([cH]%33[cH]%32[c]%31([cH]%30[cH]%281)C)C(C)C)cc%11)cc%29)cc%27)(OC%21=[O]%15)[c]1([cH]%22[cH]%23[c]%24([cH]%25[cH]%261)C)C(C)C)[c]1([cH]%16[cH]%17[c]%18([cH]%19[cH]%201)C)C(C)C)cc9)cc%14)C=C%12)cc%10)cc8)[c]1([cH]3[cH]4[c]5([cH]6[cH]71)C)C(C)C.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.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
• Title of publication: Stepwise formation of "organometallic boxes" with half-sandwich Ir, Rh and Ru fragments
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Weng, Lin-Hong; Berke, Heinz; Jin, Guo-Xin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 3
• Pages of publication: 350 - 352
• a: 20.378 ± 0.009 Å
• b: 21.748 ± 0.01 Å
• c: 25.173 ± 0.011 Å
• α: 114.47 ± 0.007°
• β: 96.638 ± 0.007°
• γ: 103.749 ± 0.007°
• Cell volume: 9570 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2397
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No