Information card for entry 4079736

Structure parameters

• Common name: JMM02099
• Chemical name: JMM02099
• Formula: C76 H62 B2 Cl4 F30 Ir2 N4
• Calculated formula: C76 H62 B2 Cl4 F30 Ir2 N4
• SMILES: [B-](C)(c1c(F)c(F)c(c(c1F)F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(c(c(c1F)F)F)F.[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345(=C2N(C=CN2C)C)[CH]2=[CH]1C6[CH]1=[CH]3C2[Ir]245613([c]1([c]2([c]4([c]5([c]61C)C)C)C)C)=C1N(C=CN1C)C)C)C)C)C.C(Cl)Cl.[B-](C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• 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: 11.2424 ± 0.0004 Å
• b: 13.1663 ± 0.0004 Å
• c: 14.8575 ± 0.0005 Å
• α: 109.904 ± 0.001°
• β: 104.465 ± 0.002°
• γ: 104.612 ± 0.002°
• Cell volume: 1859.81 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0144
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0357
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No