Information card for entry 4122870

Structure parameters

• Formula: C110 H128 F30 K2 N16 O38 Rh6 S10 Zn
• Calculated formula: C110 H122 F30 K2 N16 O38 Rh6 S10 Zn
• SMILES: C12=[O]([K]3456([N]#CC)OS(=O)(=O)C(F)(F)F)[Rh]789%10([N]#CC)([c]%11([c]7(C)[c]8([c]9([c]%10%11C)C)C)C)n7c(c8cc[n](cc8)[Rh]89%10%11([N]#CC)([N]#CC)[c]%12([c]8([c]9([c]%10([c]%11%12C)C)C)C)C)[n]8c(c27)C(=[O]([K]279%10([N]#CC)OS(=O)(=O)C(F)(F)F)[Rh]%11%12%13%148([N]#CC)[c]8([c]%11([c]%12([c]%13([c]8%14C)C)C)C)C)[O]2[Zn]2([O]13)([O]4C1=[O]5[Rh]3458(n%11c(c%12cc[n](cc%12)[Rh]%12%13%14%15([N]#CC)([N]#CC)[c]%16([c]%12([c]%13([c]%14([c]%15%16C)C)C)C)C)[n]%12c(c1%11)C(=[O]7[Rh]17%11%13%12([N]#CC)[c]%12([c]1([c]7([c]%11([c]%13%12C)C)C)C)C)[O]29)([N]#CC)[c]1([c]3([c]4([c]5([c]81C)C)C)C)C)(OS(=[O]6)(=O)C(F)(F)F)OS(=O)(=[O]%10)C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)(C(F)(F)F)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands.
• Authors of publication: Zhang, Ying-Ying; Shen, Xu-Yu; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15521 - 15524
• a: 11.8675 ± 0.0012 Å
• b: 17.6975 ± 0.0017 Å
• c: 20.619 ± 0.002 Å
• α: 113.598 ± 0.001°
• β: 91.896 ± 0.001°
• γ: 98.774 ± 0.002°
• Cell volume: 3900.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No