Information card for entry 4083187

Structure parameters

• Chemical name: [RuCymQ3-CF3]
• Formula: C31 H38 F3 N O Ru
• Calculated formula: C31 H38 F3 N O Ru
• SMILES: [Ru]123456(Oc7c(N1c1cc(ccc1)C(F)(F)F)cc(cc7C(C)(C)C)C(C)(C)C)[cH]1[cH]3[c]4([cH]2[cH]5[c]61C)C(C)C
• Title of publication: Structure and Spectroelectrochemical Response of Arene‒Ruthenium and Arene‒Osmium Complexes with Potentially Hemilabile Noninnocent Ligands
• Authors of publication: Bubrin, Martina; Schweinfurth, David; Ehret, Fabian; Záliš, Stanislav; Kvapilová, Hana; Fiedler, Jan; Zeng, Qiang; Hartl, František; Kaim, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4973
• a: 10.8505 ± 0.0012 Å
• b: 11.2996 ± 0.0006 Å
• c: 13.2358 ± 0.0007 Å
• α: 112.549 ± 0.003°
• β: 105.469 ± 0.004°
• γ: 93.2 ± 0.004°
• Cell volume: 1421.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No