Information card for entry 1558369

Structure parameters

• Formula: C40 H37 B F10 Ir P
• Calculated formula: C40 H37 B F10 Ir P
• SMILES: [Ir]1234567([P@](C[C@H]3[B]1([H]2)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(cc(cc1C)C)C4)c1c(cc(cc1C)C)C)[CH]1=[CH]5CC[CH]6=[CH]7CC1.[Ir]1234567([P@@](C[C@@H]3[B]1([H]2)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(cc(cc1C)C)C4)c1c(cc(cc1C)C)C)[CH]1=[CH]5CC[CH]6=[CH]7CC1
• Title of publication: Reactions of an Anionic Chelate Phosphane/borata-alkene Ligand with [Rh(nbd)Cl]2, [Rh(CO)2Cl]2 and [Ir(cod)Cl]2.
• Authors of publication: Watanabe, Kohei; Ueno, Atsushi; Tao, Xin; Skoch, Karel; Jie, Xiaoming; Vagin, Sergei; Rieger, Bernhard; Daniliuc, Constantin Gabriel; Letzel, Mathias C.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.0013 ± 0.0005 Å
• b: 13.0591 ± 0.0005 Å
• c: 28.8517 ± 0.0013 Å
• α: 102.805 ± 0.001°
• β: 92.594 ± 0.002°
• γ: 105.065 ± 0.001°
• Cell volume: 3879.7 ± 0.3 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No