Information card for entry 4087867

Structure parameters

• Formula: C64 H54 B F24 Ir N6 O4
• Calculated formula: C64 H54 B F24 Ir N6 O4
• SMILES: [IrH2]1(=C2N3C(=C4N2C(CO4)(C)C)OCC3(C)C)(=C2N3C(=C4N2C(CO4)(C)C)OCC3(C)C)[n]2ccccc2c2cccc[n]12.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Iridium Complexes of the Conformationally Rigid IBioxMe4 Ligand: Hydride Complexes and Dehydrogenation of Cyclooctene
• Authors of publication: Hauser, Simone A.; Tonner, Ralf; Chaplin, Adrian B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4419
• a: 14.383 ± 0.0003 Å
• b: 15.0025 ± 0.0004 Å
• c: 18.0812 ± 0.0005 Å
• α: 106.251 ± 0.002°
• β: 108.604 ± 0.002°
• γ: 104.913 ± 0.0019°
• Cell volume: 3282.26 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No