Information card for entry 7704077

Structure parameters

• Formula: C27 H17 N3 O2
• Calculated formula: C27 H17 N3 O2
• SMILES: O=N(=O)c1ccc(cc1)c1nc2c(n1c1ccccc1)c1ccccc1c1ccccc21
• Title of publication: Luminescent organic dyes containing a phenanthro[9,10-D]imidazole core and [Ir(N^C)(N^N)]⁺ complexes based on the cyclometalating and diimine ligands of this type.
• Authors of publication: Solomatina, Anastasia I.; Kuznetsov, Kirill M.; Gurzhiy, Vladislav V.; Pavlovskiy, Vladimir V.; Porsev, Vitaly V.; Evarestov, Robert A.; Tunik, Sergey P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6751 - 6763
• a: 27.1016 ± 0.0009 Å
• b: 11.3994 ± 0.0005 Å
• c: 6.2796 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1940.03 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No