Information card for entry 4083189

Structure parameters

• Chemical name: [RuCymQEt]
• Formula: C34 H48 N O1.5 Ru
• Calculated formula: C34 H47.5 N O1.5 Ru
• SMILES: [Ru]123456(Oc7c(cc(cc7N1c1c(cccc1)CC)C(C)(C)C)C(C)(C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.C(C)OCC
• 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: 11.1699 ± 0.0006 Å
• b: 22.2591 ± 0.0011 Å
• c: 24.9191 ± 0.0013 Å
• α: 90°
• β: 100.752 ± 0.004°
• γ: 90°
• Cell volume: 6086.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No