Information card for entry 7706695

Structure parameters

• Chemical name: SN-XY-100
• Formula: C16 H26 N2 O5 Ru
• Calculated formula: C16 H26 N2 O5 Ru
• SMILES: [Ru]123456(OC(=O)O1)(=C1N(C=CN1C)C)[cH]1[c]3([cH]4[cH]2[c]6([cH]51)C(C)C)C.O.O
• Title of publication: A simple synthesis of [RuCl₂(NHC)(p-cymene)] complexes and their use in olefin oxidation catalysis.
• Authors of publication: Ma, Xinyuan; Guillet, Sébastien G; Peng, Min; Van Hecke, Kristof; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 3959 - 3965
• a: 11.4295 ± 0.0002 Å
• b: 10.489 ± 0.0001 Å
• c: 15.6396 ± 0.0002 Å
• α: 90°
• β: 104.061 ± 0.001°
• γ: 90°
• Cell volume: 1818.76 ± 0.04 ų
• Cell temperature: 100.28 ± 0.16 K
• Ambient diffraction temperature: 100.28 ± 0.16 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: 0.0309
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No