Information card for entry 4342177

Structure parameters

• Formula: C27 H39 N12 O15 Tm
• Calculated formula: C27 H33 N12 O15 Tm
• SMILES: [Tm]12345678([OH2])[O]=C(N)C[N]98Cc8[n]7c(C[N]6(Cc6[n]5c(C[N]4(Cc4[n]3c(ccc4)C9)CC(=[O]1)N)ccc6)CC(=[O]2)N)ccc8.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: Lanthanide(III) Complexation with an Amide Derived Pyridinophane.
• Authors of publication: Castro, Goretti; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Platas-Iglesias, Carlos; Valencia, Laura
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1671 - 1683
• a: 10.657 ± 0.001 Å
• b: 11.1946 ± 0.001 Å
• c: 15.6855 ± 0.0015 Å
• α: 90°
• β: 105.717 ± 0.001°
• γ: 90°
• Cell volume: 1801.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No