Information card for entry 4084729

Structure parameters

• Formula: C25 H25 Cl N2 Ru
• Calculated formula: C25 H25 Cl N2 Ru
• SMILES: [Ru]123456(Cl)(c7ccccc7N7C=CN(C=17)c1ccccc1)[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: 10.241 ± 0.002 Å
• b: 11.055 ± 0.002 Å
• c: 11.194 ± 0.002 Å
• α: 61.67 ± 0.03°
• β: 69.58 ± 0.03°
• γ: 87.43 ± 0.03°
• Cell volume: 1034.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No