Information card for entry 7054617

Structure parameters

• Formula: C48 H42 Eu2 I6 N2 O16
• Calculated formula: C48 H42 Eu2 I6 N2 O16
• SMILES: C1(=[O][Eu]234(O1)([O]=C([O]4[Eu]145([O]=C(c6ccc(cc6)I)O1)(OC(=[O]4)c1ccc(I)cc1)([O]2C(=[O]5)c1ccc(I)cc1)([O]=CN(C)C)[OH2])c1ccc(I)cc1)([O]=CN(C)C)([OH2])[O]=C(c1ccc(cc1)I)O3)c1ccc(I)cc1
• Title of publication: The effect of 4-halogenobenzoate ligands on luminescent and structural properties of lanthanide complexes: experimental and theoretical approaches
• Authors of publication: Monteiro, Jorge H. S. K.; de Bettencourt-Dias, Ana; Mazali, Italo O.; Sigoli, Fernando A.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 1883
• a: 8.3983 ± 0.0008 Å
• b: 25.31 ± 0.003 Å
• c: 14.1228 ± 0.0016 Å
• α: 90°
• β: 105.357 ± 0.002°
• γ: 90°
• Cell volume: 2894.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No