Information card for entry 4115982

Structure parameters

• Chemical name: endo-pentahapto-pentamethylcyclopentadienyl-hexahapto-7bH- indeno[1,2,3-jk]fluoreneruthenium(II) trifluoromethanesulfonate
• Formula: C30 H27 F3 O3 Ru S
• Calculated formula: C30 H27 F3 O3 Ru S
• SMILES: [Ru]123456789([c]%10%11[c]%125[cH]4[cH]3[cH]2[c]1%10c1c(C%11c2c%12cccc2)cccc1)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Stereochemical Inversion of a Coordinated, Curved Hydrocarbon: Syntheses and Structures of exo- and endo-[Ru(η6-fluoradene)(η-C5Me5)][CF3SO3]
• Authors of publication: Aibing Xia; John P. Selegue; Alberto Carrillo; Carolyn P. Brock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 3973 - 3974
• a: 23.723 ± 0.004 Å
• b: 7.1323 ± 0.0009 Å
• c: 15.452 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2614.5 ± 0.6 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.0772
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No