Information card for entry 4083186

Structure parameters

• Chemical name: [RuCymQSMe]
• Formula: C31 H41 N O Ru S
• Calculated formula: C31 H41 N O Ru S
• SMILES: [Ru]123456(Oc7c(N1c1c(SC)cccc1)cc(C(C)(C)C)cc7C(C)(C)C)[cH]1[cH]4[c]6([cH]3[cH]2[c]51C(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: 29.698 ± 0.002 Å
• b: 10.6522 ± 0.0009 Å
• c: 22.2988 ± 0.0019 Å
• α: 90°
• β: 125.683 ± 0.002°
• γ: 90°
• Cell volume: 5729.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No