Information card for entry 4084728

Structure parameters

• Formula: C33 H35 Br N2 Ru
• Calculated formula: C33 H35 Br N2 Ru
• SMILES: [Ru]123456(Br)(c7ccccc7N7c8ccccc8N(C=17)Cc1c(C)cc(cc1C)C)[c]1(C)[cH]2[cH]3[c]4([cH]5[cH]61)C(C)C
• Title of publication: Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes
• Authors of publication: Ma, Chong; Ai, Chunjin; Li, Zhefu; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5164
• a: 8.486 ± 0.002 Å
• b: 15.749 ± 0.004 Å
• c: 20.874 ± 0.006 Å
• α: 90°
• β: 93.836 ± 0.005°
• γ: 90°
• Cell volume: 2783.5 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No