Information card for entry 4084725

Structure parameters

• Formula: C30 H35 Cl N2 O Ru
• Calculated formula: C30 H35 Cl N2 O Ru
• SMILES: [Ru]123456(Cl)(c7cc(OC)ccc7N7C=CN(C=17)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: 14.814 ± 0.003 Å
• b: 13.925 ± 0.003 Å
• c: 27.373 ± 0.006 Å
• α: 90°
• β: 104.9 ± 0.03°
• γ: 90°
• Cell volume: 5457 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No