Information card for entry 4084727

Structure parameters

• Formula: C29 H32 Cl N3 O2 Ru
• Calculated formula: C29 H32 Cl N3 O2 Ru
• SMILES: [Ru]123456(Cl)(c7cc(N(=O)=O)ccc7N7C=1N(C=C7)Cc1c(cc(cc1C)C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(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: 14.208 ± 0.003 Å
• b: 13.218 ± 0.003 Å
• c: 13.864 ± 0.003 Å
• α: 90°
• β: 94.57 ± 0.03°
• γ: 90°
• Cell volume: 2595.4 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No