Information card for entry 7245677

Structure parameters

• Formula: C26 H29 Cl N4 O2 Ru
• Calculated formula: C26 H29 Cl N4 O2 Ru
• SMILES: [Ru]123456(Cl)(N(C(=O)CN7C=1N(N=C7)Cc1ccccc1)Cc1occc1)[c]1([cH]2[cH]3[c]4(C(C)C)[cH]5[cH]61)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: 9.7727 ± 0.0004 Å
• b: 10.5843 ± 0.0004 Å
• c: 11.9045 ± 0.0005 Å
• α: 92.434 ± 0.001°
• β: 93.672 ± 0.001°
• γ: 95.549 ± 0.001°
• Cell volume: 1221.61 ± 0.09 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No