Information card for entry 4128994

Structure parameters

• Formula: C39 H38 N14 O6
• Calculated formula: C39 H38 N14 O6
• SMILES: n1c(nc(nc1N(Cc1[nH+]cccc1)Cc1ncccc1)N(Cc1ccccn1)Cc1ncccc1)N(Cc1cccc[nH+]1)Cc1ccccn1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Anion-π and H-Bonding Interactions Supporting Encapsulation of [Ln(NO₃)_6/5]^3-/2- (Ln = Nd, Er) with a Triazine-Based Ligand.
• Authors of publication: de Bettencourt-Dias, Ana; Beeler, Rose M.; Zimmerman, Joshua R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15102 - 15110
• a: 11.6451 ± 0.0003 Å
• b: 21.3404 ± 0.0005 Å
• c: 14.8565 ± 0.0004 Å
• α: 90°
• β: 95.918 ± 0.002°
• γ: 90°
• Cell volume: 3672.33 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1266
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No