Information card for entry 7111548

Structure parameters

• Formula: C26 H27 Cl2 Ir N4 O2
• Calculated formula: C26 H27 Cl2 Ir N4 O2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1ccn(c1c1c2cccc1)C)[n]1c(n(cc1)C)c1c3cccc1.ClCCl
• Title of publication: White-light phosphorescence emission from a single molecule: application to OLED
• Authors of publication: Bolink, Henk J.; De Angelis, Filippo; Baranoff, Etienne; Klein, Cédric; Fantacci, Simona; Coronado, Eugenio; Sessolo, Michele; Kalyanasundaram, K.; Grätzel, Michael; Nazeeruddin, Md. K.
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 4672 - 4674
• a: 9.5352 ± 0.0005 Å
• b: 9.6023 ± 0.0006 Å
• c: 15.1243 ± 0.0012 Å
• α: 105.916 ± 0.006°
• β: 90.915 ± 0.006°
• γ: 93.309 ± 0.005°
• Cell volume: 1328.74 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No