Information card for entry 7043076

Structure parameters

• Common name: 4a
• Formula: C148 H178 Cl8 F24 N26 Ni2 O24 Rh8 S8
• Calculated formula: C142 H172 Cl8 F18 N24 Ni2 O18 Rh8 S6
• SMILES: c1cc2cc[n]1[Rh]13456([c]7([c]1([c]3([c]4([c]57C)C)C)C)C)[Cl][Rh]1345([c]7([c]5([c]4([c]3([c]17C)C)C)C)C)([Cl]6)[n]1ccc(cc1)C1=NC3=[NH][Ni]4(NC5=NC(=[NH]4)c4cc[n](cc4)[Rh]46789([c]%10([c]4([c]6([c]7([c]8%10C)C)C)C)C)[Cl][Rh]4678([n]%10ccc(cc%10)C%10=NC(=[NH][Ni]%11(NC2=NC(=[NH]%11)c2cc[n](cc2)[Rh]2%11%12%13%14([c]%15([c]2([c]%11([c]%12([c]%13%15C)C)C)C)C)[Cl][Rh]2%11%12%13([c]%15([c]2([c]%11([c]%12([c]%13%15C)C)C)C)C)([Cl]%14)[n]2ccc3cc2)N%10)c2cc[n](cc2)[Rh]23%10%11%12([c]%13([c]2([c]3([c]%10([c]%11%13C)C)C)C)C)[Cl][Rh]23%10%11([n]%13ccc5cc%13)([c]5([c]2([c]3([c]%10([c]%115C)C)C)C)C)[Cl]%12)([c]2([c]8([c]7([c]6([c]42C)C)C)C)C)[Cl]9)N1.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.O=S(=O)([O-])C(F)(F)F.C(#N)C.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.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: 11.9791 ± 0.0007 Å
• b: 19.0988 ± 0.001 Å
• c: 21.526 ± 0.0011 Å
• α: 89.438 ± 0.003°
• β: 83.265 ± 0.003°
• γ: 83.267 ± 0.003°
• Cell volume: 4857.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1278
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No