Information card for entry 4079735

Structure parameters

• Common name: JMM02051
• Chemical name: JMM02051
• Formula: C41 H28 B F20 Ir N2
• Calculated formula: C41 H28 B F20 Ir N2
• SMILES: [Ir]12345([C]6([C]1(=[C]2([C]3(=[C]46C)C)C)C)=[CH2]5)(C)(C)=C1N(C=CN1C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: η6-Tetramethylfulvene and μ-η3:η3-Benzene Complexes of Iridium
• Authors of publication: Meredith, Joseph M.; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8459
• a: 13.9124 ± 0.0004 Å
• b: 15.2581 ± 0.0004 Å
• c: 18.9291 ± 0.0007 Å
• α: 90°
• β: 104.785 ± 0.0012°
• γ: 90°
• Cell volume: 3885.2 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No