Information card for entry 1565172

Structure parameters

• Formula: C20 H23 Br N4 O2 Ru
• Calculated formula: C20 H23 Br N4 O2 Ru
• SMILES: Br[Ru]123456([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C)C(C)C)c1cc(ccc1N1C=6N(C=N1)CC)N(=O)=O
• Title of publication: Electronically tuneable orthometalated RuII–NHC complexes as efficient catalysts for C–C and C–N bond formations via borrowing hydrogen strategy
• Authors of publication: Illam, Praseetha Mathoor; Rit, Arnab
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 67 - 74
• a: 7.918 ± 0.0002 Å
• b: 17.8 ± 0.0005 Å
• c: 14.7128 ± 0.0005 Å
• α: 90°
• β: 95.2089 ± 0.0014°
• γ: 90°
• Cell volume: 2065.06 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No