Information card for entry 4080957

Structure parameters

• Formula: C62 H47 B F24 Ir P
• Calculated formula: C62 H47 B F24 Ir P
• SMILES: [Ir]1234567([P@@](C8CCCCC8)([C@H]8C[CH]1=[CH]2CC8)c1c(c2ccccc2)cccc1)[cH]1[cH]3[cH]4[cH]5[cH]6[cH]71.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Ir]1234567([P@](C8CCCCC8)([C@@H]8C[CH]1=[CH]2CC8)c1c(c2ccccc2)cccc1)[cH]1[cH]3[cH]4[cH]5[cH]6[cH]71.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Synthesis and Characterization of Iridium(I) and Iridium(III) Complexes Containing Dialkylbiphenylphosphines
• Authors of publication: O’Connor, Abby R.; Kaminsky, Werner; Chan, Benny C.; Heinekey, D. M.; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 4016
• a: 13.0379 ± 0.0011 Å
• b: 17.2461 ± 0.0015 Å
• c: 25.855 ± 0.002 Å
• α: 90°
• β: 97.724 ± 0.001°
• γ: 90°
• Cell volume: 5760.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No