Information card for entry 4115462

Structure parameters

• Common name: Ru-C5H3NO2-C10H14-NaCl
• Formula: C48 H54 Cl N3 Na O6 Ru3
• Calculated formula: C48 H54 Cl N3 Na O6 Ru3
• SMILES: c1ccccc1.[O]1c2ccc[n]3c2[O]2[Na]4(Cl)[O]5[Ru]6789%10([c]%11([cH]6[cH]7[c]8([cH]9[cH]%10%11)C)C(C)C)([n]6c7c(ccc6)O[Ru]689%10%113([cH]3[cH]6[c]8([cH]9[cH]%10[c]%113C(C)C)C)[O]47)Oc3ccc[n]([Ru]4678912[cH]1[cH]4[c]6([cH]8[cH]7[c]91C(C)C)C)c53
• 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: 27.8463 ± 0.0014 Å
• b: 36.2391 ± 0.0016 Å
• c: 18.928 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19100.7 ± 1.6 ų
• Cell temperature: 200 ± 3 K
• Ambient diffraction temperature: 200 ± 3 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No