Information card for entry 7110385

Structure parameters

• Formula: C64 H78 Cl3 N16 Nd O15
• Calculated formula: C64 H72 Cl3 N16 Nd O15
• SMILES: [Nd]123456([N](Cc7[n]1c1ccccc1[nH]7)(Cc1[n]2c2ccccc2[nH]1)Cc1[n]3c2c([nH]1)cccc2)[N](Cc1[n]4c2ccccc2[nH]1)(Cc1[n]5c2c([nH]1)cccc2)Cc1[n]6c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC.O(CC)CC.O(CC)CC.N#CC.N#CC
• Title of publication: Strong intramolecular π‒π interactions favor the formation of 2:1 (L:M) lanthanide complexes of tris(2-benzimidazolylmethyl)amine
• Authors of publication: Wietzke, Raphaël; Mazzanti, Marinella
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 2
• Pages of publication: 209
• a: 18.2235 ± 0.0007 Å
• b: 24.8434 ± 0.001 Å
• c: 16.8575 ± 0.0007 Å
• α: 90°
• β: 111.793 ± 0.001°
• γ: 90°
• Cell volume: 7086.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1278
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.1592
• Weighted residual factors for significantly intense reflections: 0.125
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No