Information card for entry 4064262

Structure parameters

• Formula: C52 H44 F6 N2 O11.5 Ru2 S2
• Calculated formula: C52 H43.5 F6 N2 O11.5 Ru2 S2
• SMILES: [cH]12[cH]3[Ru]456781([cH]([c]26C(C)C)[cH]7[c]38C)[O]=C1C(=[O]4)O[Ru]23467([cH]8[c]4([cH]6[cH]7[c]3([cH]28)C)C(C)C)(O1)[n]1ccc(cc1)C#Cc1c2cc3c(cccc3cc2ccc1)C#Cc1cc[n]5cc1.O.O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(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: 18.27 ± 0.003 Å
• b: 18.499 ± 0.003 Å
• c: 19.008 ± 0.003 Å
• α: 107.572 ± 0.003°
• β: 114.973 ± 0.004°
• γ: 90.672 ± 0.004°
• Cell volume: 5479.4 ± 1.6 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: 0.3129
• Residual factor for significantly intense reflections: 0.237
• Weighted residual factors for significantly intense reflections: 0.4093
• Weighted residual factors for all reflections included in the refinement: 0.4447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No