Information card for entry 4321238

Structure parameters

• Formula: C47 H41 N11 O4
• Calculated formula: C47 H41 N11 O4
• SMILES: O=C(NCCN(CCNC(=O)c1nc2c(cc1)ccc1cccnc21)CCNC(=O)c1nc2c(cc1)ccc1cccnc21)c1nc2c(cc1)ccc1cccnc21.N#CC.O
• Title of publication: Solid-State and Solution Structure of Lanthanide Complexes of a New Nonadentate Tripodal Ligand Containing Phenanthroline Binding Units
• Authors of publication: Yann Bretonnière; Raphaël Wietzke; Colette Lebrun; Marinella Mazzanti; Jacques Pécaut
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3499 - 3505
• a: 14.9923 ± 0.0008 Å
• b: 17.4451 ± 0.001 Å
• c: 17.188 ± 0.001 Å
• α: 90°
• β: 114.829 ± 0.001°
• γ: 90°
• Cell volume: 4079.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No