Information card for entry 7043077

Structure parameters

• Common name: 5b
• Formula: C154 H180 F24 N24 O42 Pd2 Rh8 S8
• Calculated formula: C146 H166 F18 N22 O34 Pd2 Rh8 S6
• SMILES: C12=[O][Rh]34567(OC1=[O][Rh]189%10([n]%11ccc(cc%11)C%11=[NH][Pd]%12%13NC(=N%11)c%11cc[n](cc%11)[Rh]%11%14%15%16%17([O]=C%18C(=[O][Rh]%19%20%21%22([n]%23ccc(cc%23)C%23=NC(=[NH][Pd]%24(NC%25=NC(=[NH]%24)c%24cc[n](cc%24)[Rh]%24%26%27%28%29([O]=C%30C(O%24)=[O][Rh]%24%31%32%33([n]%34ccc(cc%34)C(=NC(=[NH]%13)c%13cc[n](cc%13)[Rh]%13%34%35%36%37(OC%38=[O][Rh]%39%40%41%42([n]%43ccc%25cc%43)(OC%38=[O]%13)[c]%13([c]%39([c]%40([c]%41([c]%42%13C)C)C)C)C)[c]%13([c]%37([c]%36([c]%35([c]%34%13C)C)C)C)C)N%12)(O%30)[c]%12([c]%24([c]%31([c]%32([c]%33%12C)C)C)C)C)[c]%12([c]%26([c]%27([c]%28([c]%29%12C)C)C)C)C)N%23)c%12cc[n]7cc%12)(O%18)[c]7([c]%19([c]%20([c]%21([c]%227C)C)C)C)C)O%11)[c]7([c]%14([c]%15([c]%16([c]%177C)C)C)C)C)(O2)[c]2([c]9([c]8([c]1([c]%102C)C)C)C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C
• Title of publication: Controllable Construction of Half-sandwich Octanuclear Cages Based on Pyridyl-substituted Ligands with Conjugated Centers
• Authors of publication: Jin, Guo-Xin; Guo, Bei-Bei; Lin, Yue-Jian
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.0423 ± 0.0005 Å
• b: 18.795 ± 0.0007 Å
• c: 21.1589 ± 0.0008 Å
• α: 89.3467 ± 0.0016°
• β: 83.4094 ± 0.0017°
• γ: 86.6129 ± 0.0016°
• Cell volume: 4749 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No