Information card for entry 4084722

Structure parameters

• Formula: C29 H32 Cl F N2 Ru
• Calculated formula: C29 H32 Cl F N2 Ru
• SMILES: [Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C)C(C)C)=C1N(C=CN1Cc1c(cc(cc1C)C)C)c1c6cc(F)cc1
• 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: 12.447 ± 0.0012 Å
• b: 15.009 ± 0.0016 Å
• c: 13.736 ± 0.0014 Å
• α: 90°
• β: 94.362 ± 0.005°
• γ: 90°
• Cell volume: 2558.7 ± 0.5 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: 0.0511
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No