Information card for entry 4116017

Structure parameters

• Common name: Alq3 - beta
• Formula: C27 H18 Al N3 O3
• Calculated formula: C27 H18 Al N3 O3
• SMILES: [Al]123([n]4cccc5cccc(c45)O1)([n]1cccc4cccc(c14)O2)[n]1cccc2cccc(c12)O3
• Title of publication: Correlation between Molecular Packing and Optical Properties in Different Crystalline Polymorphs and Amorphous Thin Films of mer-Tris(8-hydroxyquinoline)aluminum(III)
• Authors of publication: Martin Brinkmann; Gregory Gadret; Michele Muccini; Carlo Taliani; Norberto Masciocchi; Angelo Sironi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5147 - 5157
• a: 8.4433 ± 0.0006 Å
• b: 10.2522 ± 0.0008 Å
• c: 13.1711 ± 0.001 Å
• α: 108.578 ± 0.001°
• β: 97.064 ± 0.001°
• γ: 89.743 ± 0.001°
• Cell volume: 1071.78 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No