Information card for entry 4064550

Structure parameters

• Formula: C68 H69 B Cl2 N3 P Ru
• Calculated formula: C68 H69 B Cl2 N3 P Ru
• SMILES: [Ru]12345([P](c6c(C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)cccc6)(c1ccccc1)c1ccccc1)[C](#[C]4C5=CC(C)(C)C)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Mechanism Investigations of the Endo Cycloisomerization of Alkynols through Isolation and Characterization of Ruthenium Complexes from the Reactions of Alkynes with a Ruthenium Complex
• Authors of publication: Liu, Pei Nian; Wen, Ting Bin; Ju, Kun Dong; Sung, Herman H.-Y.; Williams, Ian D.; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2571
• a: 22.9187 ± 0.0016 Å
• b: 13.7663 ± 0.0003 Å
• c: 21.4402 ± 0.001 Å
• α: 90°
• β: 117.178 ± 0.007°
• γ: 90°
• Cell volume: 6017.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No