Information card for entry 4511605

Structure parameters

• Formula: C52 H41 N4 O7 Tl
• Calculated formula: C52 H41 N4 O7 Tl
• SMILES: [Tl]1(OC(=O)C(O)(c2ccccc2)c2ccccc2)([OH2])[n]2cccc3ccc4ccc[n]1c4c23.O=C(O)C(O)(c1ccccc1)c1ccccc1.n1cccc2ccc3cccnc3c12
• 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: 6.9037 ± 0.0002 Å
• b: 19.0744 ± 0.0005 Å
• c: 31.8889 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4199.3 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No