Information card for entry 4128997

Structure parameters

• Formula: C86 H88 Er3 N43 O47
• Calculated formula: C86 H84 Er3 N43 O47
• 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: 14.3372 ± 0.0004 Å
• b: 17.1271 ± 0.0004 Å
• c: 25.2207 ± 0.0007 Å
• α: 89.822 ± 0.002°
• β: 74.953 ± 0.002°
• γ: 83.091 ± 0.002°
• Cell volume: 5934.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No