Information card for entry 4074994

Structure parameters

• Formula: C67 H55 Ir N2 O2
• Calculated formula: C67 H55 Ir N2 O2
• SMILES: c1cc(cc2[n]1[Ir]13(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)([n]1ccc(cc1c1cc(ccc31)c1ccc3c4c1ccc1c4c(cc3)ccc1)C)c1c2cc(cc1)c1ccc2c3c1ccc1c3c(cc2)ccc1)C
• Title of publication: Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1461 - 1471
• a: 25.909 ± 0.003 Å
• b: 25.909 ± 0.003 Å
• c: 18.352 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12319 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No