Information card for entry 4000409

Structure parameters

• Formula: C65 H57 Ir N4 O2
• Calculated formula: C65 H57 Ir N4 O2
• SMILES: CCC1(CC)c2cc3c(cc2c2c1cccc2)[Ir]12([n]4c3n(c3ccccc3)c3c4cccc3)(OC(=CC(=[O]1)C)C)c1c(c3[n]2c2ccccc2n3c2ccccc2)cc2c(c1)c1ccccc1C2(CC)CC
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 23.394 ± 0.003 Å
• b: 12.339 ± 0.002 Å
• c: 18.037 ± 0.003 Å
• α: 90°
• β: 92.011 ± 0.011°
• γ: 90°
• Cell volume: 5203.1 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No