Information card for entry 4103772

Structure parameters

• Formula: C25 H17 Al Cl2 N6 O3
• Calculated formula: C25 H17 Al Cl2 N6 O3
• SMILES: [Al]123(Oc4ccnc5ccc[n]1c45)(Oc1ccnc4ccc[n]2c14)Oc1ccnc2ccc[n]3c12.ClCCl
• Title of publication: Hydroxynaphthyridine-Derived Group III Metal Chelates: Wide Band Gap and Deep Blue Analogues of Green Alq3(Tris(8-hydroxyquinolate)aluminum) and Their Versatile Applications for Organic Light-Emitting Diodes
• Authors of publication: Szu-Hung Liao; Jin-Ruei Shiu; Shun-Wei Liu; Shi-Jay Yeh; Yu-Hung Chen; Chin-Ti Chen; Tahsin J. Chow; Chih-I Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 763 - 777
• a: 7.9946 ± 0.0007 Å
• b: 12.0879 ± 0.0011 Å
• c: 13.1153 ± 0.0012 Å
• α: 70.346 ± 0.002°
• β: 82.95 ± 0.002°
• γ: 84.082 ± 0.002°
• Cell volume: 1181.98 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0857
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No