Information card for entry 7043074

Structure parameters

• Common name: 4b
• Formula: C152 H182 Cl4 F24 N22 Ni2 O44 Rh8 S8
• Calculated formula: C148 H166 F24 N22 Ni2 O40 Rh8 S8
• SMILES: C12=[O][Rh]34567(OC1=[O][Rh]189%10([n]%11ccc(cc%11)C%11=[NH][Ni]%12%13NC(=N%11)c%11cc[n](cc%11)[Rh]%11%14%15%16%17([O]=C%18C(=[O][Rh]%19%20%21%22(O%18)([c]%18([c]%19([c]%20([c]%21([c]%22%18C)C)C)C)C)[n]%18ccc(C%19=[NH][Ni]%20(NC%21=NC(=[NH]%20)c%20cc[n](cc%20)[Rh]%20%22%23%24%25([O]=C%26C(O%20)=[O][Rh]%20%27%28%29([n]%30ccc(C(=NC(=[NH]%13)c%13cc[n](cc%13)[Rh]%13%31%32%33%34([O]=C%35C(=[O][Rh]%36%37%38%39([n]%40ccc%21cc%40)(O%35)[c]%21([c]%36([c]%37([c]%38([c]%39%21C)C)C)C)C)O%13)[c]%13([c]%31([c]%32([c]%33([c]%34%13C)C)C)C)C)N%12)cc%30)(O%26)[c]%12([c]%20([c]%27([c]%28([c]%29%12C)C)C)C)C)[c]%12([c]%22([c]%23([c]%24([c]%25%12C)C)C)C)C)NC(=N%19)c%12cc[n]7cc%12)cc%18)O%11)[c]7([c]%14([c]%15([c]%16([c]%177C)C)C)C)C)(O2)[c]2([c]1([c]8([c]9([c]%102C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.S(=O)(=O)(C(F)(F)F)[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-].S(=O)(=O)(C(F)(F)F)[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: 12.1474 ± 0.0005 Å
• b: 18.7624 ± 0.0007 Å
• c: 20.9552 ± 0.0008 Å
• α: 90.111 ± 0.0019°
• β: 96.7631 ± 0.0018°
• γ: 93.5378 ± 0.0019°
• Cell volume: 4733.5 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No