Information card for entry 4322102

Structure parameters

• Formula: C41 H56 N11 Nd O14
• Calculated formula: C41 H56 N11 Nd O14
• SMILES: [Nd]1234567([OH]c8c9cc(cc8C=[N]3CC[N]34CC[N]5=Cc4cc(cc(c4[OH]2)C=NCCN(CCN=Cc2cc(cc(c2[OH]1)C=[N]6CC3)C)CCN=C9)C)C)ON(=O)=[O]7.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC.O
• Title of publication: 1H NMR in Solution and Solid State Structural Study of Lanthanide(III) Cryptates
• Authors of publication: C. Platas; F. Avecilla; A. de Blas; C. F. G. C. Geraldes; T. Rodríguez-Blas; H. Adams; J. Mahía
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3190 - 3199
• a: 10.896 ± 0.002 Å
• b: 12.566 ± 0.004 Å
• c: 17.688 ± 0.003 Å
• α: 81.23 ± 0.02°
• β: 89.5 ± 0.01°
• γ: 84.72 ± 0.03°
• Cell volume: 2383.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No