Information card for entry 4063354

Structure parameters

• Formula: C82 H55 B F24 O P2 Ru
• Calculated formula: C82 H55 B F24 O P2 Ru
• SMILES: [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=C=C(c1ccc(OC)cc1)c1ccccc1)[cH]1[c]62cccc[c]36[cH]4[cH]51.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Reversibility of Disubstituted Vinylidene - Internal Alkyne Isomerization at Cationic Ruthenium and Iron Complexes
• Authors of publication: Mutoh, Yuichiro; Imai, Kohei; Kimura, Yusuke; Ikeda, Yousuke; Ishii, Youichi
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 204 - 207
• a: 20.985 ± 0.005 Å
• b: 16.589 ± 0.004 Å
• c: 21.235 ± 0.005 Å
• α: 90°
• β: 94.661 ± 0.003°
• γ: 90°
• Cell volume: 7368 ± 3 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.3203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No