Information card for entry 7242201

Structure parameters

• Formula: C21 H32 Cl N O2 Ru
• Calculated formula: C21 H32 Cl N O2 Ru
• SMILES: [Ru]123456(Cl)(OC(c7[n]1cccc7)(C)C)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.OC
• Title of publication: (Hexamethylbenzene)Ru catalysts for the Aldehyde-Water Shift reaction
• Authors of publication: Phearman, Alexander S.; Moore, Jewelianna M.; Bhagwandin, Dayanni D.; Goldberg, Jonathan M.; Heinekey, D. Michael; Goldberg, Karen I.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 1609 - 1615
• a: 14.7118 ± 0.0006 Å
• b: 9.3818 ± 0.0004 Å
• c: 14.7793 ± 0.0007 Å
• α: 90°
• β: 91.266 ± 0.002°
• γ: 90°
• Cell volume: 2039.39 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No