Information card for entry 4115464

Structure parameters

• Common name: Ru-C5H3NO2-C10H14-LiCl
• Formula: C59 H69 Cl Li N3 O7 Ru3
• Calculated formula: C59 H69 Cl Li N3 O7 Ru3
• SMILES: [Ru]1234567([c]8([cH]1[cH]2[c]3(C)[cH]4[cH]58)C(C)C)[O]1c2[n](cccc2O6)[Ru]234568([c]9(C(C)C)[cH]2[cH]3[c]4([cH]5[cH]69)C)[O]2c3[n](cccc3O8)[Ru]345689([c]%10(C(C)C)[cH]3[cH]4[c]5(C)[cH]6[cH]9%10)[O](c3[n]7cccc3O8)[Li]12Cl.O.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: A Self-Assembled Metallomacrocyclic Ionophore with High Affinity and Selectivity for Li+ and Na+
• Authors of publication: Holger Piotrowski; Kurt Polborn; Gerhard Hilt; Kay Severin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 2699 - 2700
• a: 11.1892 ± 0.0002 Å
• b: 14.4902 ± 0.00029 Å
• c: 18.7244 ± 0.0004 Å
• α: 105.12 ± 0.0009°
• β: 95.4252 ± 0.0009°
• γ: 102.472 ± 0.0008°
• Cell volume: 2824.7 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 3 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1498
• 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: No
• Has Fobs: No