Information card for entry 4064261

Structure parameters

• Formula: C88 H80 F12 N4 O20 Ru4 S4
• Calculated formula: C88 H80 F12 N4 O20 Ru4 S4
• SMILES: C(F)(F)(S(=O)(=O)[O-])F.C(F)(S(=O)(=O)[O-])(F)F.CC([c]12[Ru]345678([O]=C9O[Ru]%10%11%12%13%14([O]=C9O3)([c]3([cH]%13[cH]%11[c]%10(C(C)C)[cH]%12[cH]%143)C)[n]3cc(C#Cc9cc(ccc9)C#Cc9c[n]([Ru]%10%11%12%13%14%15([O]=C%16O[Ru]%17%18%19%20%21([O]=C%16O%10)([cH]%10[c]%17([cH]%18[cH]%19[c]%21(C(C)C)[cH]%20%10)C)[n]%10cccc(c%10)C#Cc%10cc(C#Cc%16ccc[n]4c%16)ccc%10)[cH]4[cH]%13[c]%14([cH]%12[cH]%11[c]%154C)C(C)C)ccc9)ccc3)[cH]1[cH]5[c]7([cH]6[cH]28)C)C.C(F)(F)(S(=O)(=O)[O-])F.C(F)(S(=O)(=O)[O-])(F)F
• Title of publication: Constructions of 2D-Metallamacrocycles Using Half-Sandwich RuII2Precursors: Synthesis, Molecular Structures, and Self-Selection for a Single Linkage Isomer
• Authors of publication: Shanmugaraju, Sankarasekaran; Bar, Arun Kumar; Joshi, Sachin A.; Patil, Yogesh P.; Mukherjee, Partha Sarathi
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1951
• a: 16.364 ± 0.013 Å
• b: 17.356 ± 0.015 Å
• c: 18.862 ± 0.015 Å
• α: 77.887 ± 0.014°
• β: 75.908 ± 0.013°
• γ: 86.388 ± 0.013°
• Cell volume: 5080 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3774
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.3119
• Weighted residual factors for all reflections included in the refinement: 0.4473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No