Information card for entry 7245678

Structure parameters

• Formula: C21 H27 Cl N4 O2 Ru
• Calculated formula: C21 H27 Cl N4 O2 Ru
• SMILES: [Ru]123456(Cl)(N(C(=O)CN7C=1N(N=C7)CC)Cc1occc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
• Title of publication: One pot tandem dehydrogenative cross-coupling of primary and secondary alcohols by ruthenium amido-functionalized 1,2,4-triazole derived N-heterocyclic carbene complexes
• Authors of publication: Kumar, Anuj; Ta, Sabyasachi; Nettem, Chandrasekhar; Tanski, Joseph M.; Rajaraman, Gopalan; Ghosh, Prasenjit
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 28961 - 28984
• a: 12.9792 ± 0.0004 Å
• b: 13.3677 ± 0.0005 Å
• c: 13.2454 ± 0.0004 Å
• α: 90°
• β: 113.953 ± 0.0005°
• γ: 90°
• Cell volume: 2100.2 ± 0.12 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.024
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No