Information card for entry 4128995

Structure parameters

• Formula: C39 H36 N12
• Calculated formula: C39 H36 N12
• SMILES: c1(nc(nc(n1)N(Cc1ccccn1)Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1
• 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: 41.1586 ± 0.0006 Å
• b: 11.1026 ± 0.0002 Å
• c: 14.8734 ± 0.0002 Å
• α: 90°
• β: 98.864 ± 0.001°
• γ: 90°
• Cell volume: 6715.49 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No