Information card for entry 4511606

Structure parameters

• Formula: C52 H38 N4 O6 Tl2
• Calculated formula: C52 H38 N4 O6 Tl2
• SMILES: [Tl]12([O](C(=O)C(O)(c3ccccc3)c3ccccc3)[Tl]3([O]2C(=O)C(O)(c2ccccc2)c2ccccc2)[n]2cccc4ccc5ccc[n]3c5c24)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Structure Lattice-Dimensionality and Spectroscopic Property Correlations in Novel Binary and Ternary Materials of Group 13 Elements with α-Hydroxycarboxylic Benzilic Acid and Phenanthroline
• Authors of publication: Halevas, E.; Hatzidimitriou, A.; Bertmer, M.; Vangelis, A. A.; Antzara, A.; Mateescu, C.; Salifoglou, A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4041
• a: 11.2273 ± 0.0006 Å
• b: 17.5817 ± 0.0009 Å
• c: 11.7154 ± 0.0006 Å
• α: 90°
• β: 112.885 ± 0.002°
• γ: 90°
• Cell volume: 2130.53 ± 0.19 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No