Information card for entry 7058344

Structure parameters

• Formula: C11 H18 Cl N2 O0.5
• Calculated formula: C11 H18 Cl N2 O0.5
• SMILES: [Cl-].O.n1(cc[n+](c1)CC(=C)C)CC(=C)C
• Title of publication: Tandem transfer hydrogenation–epoxidation of ketone substrates catalysed by alkene-tethered Ru(ii)–NHC complexes
• Authors of publication: Malan, Frederick P.; Singleton, Eric; van Rooyen, Petrus H.; Landman, Marilé
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8472
• a: 16.1278 ± 0.0008 Å
• b: 12.2682 ± 0.0005 Å
• c: 12.5817 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No