Information card for entry 7113394

Structure parameters

• Formula: C47 H42 F6 Fe N O P2 Ru Sb
• Calculated formula: C47 H42 F6 Fe N O P2 Ru Sb
• SMILES: C1[C]2(=[CH2][Ru]312(C#[N]Cc1ccccc1)(C#[O])[P]([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: [Ru(eta3-2-C3H4Me)(CO)(dppf)][SbF6]: a mononuclear 16e - ruthenium(II) catalyst for propargylic substitution and isomerization of HC[triple bond]CCPh2(OH).
• Authors of publication: Cadierno, Victorio; Díez, Josefina; García-Garrido, Sergio E; Gimeno, José
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 23
• Pages of publication: 2716 - 2717
• a: 10.884 ± 0.011 Å
• b: 30.69 ± 0.06 Å
• c: 13.706 ± 0.004 Å
• α: 90°
• β: 104.55 ± 0.03°
• γ: 90°
• Cell volume: 4431 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.1775
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No