Information card for entry 4346067

Structure parameters

• Formula: C48 H44 B F24 Na S8
• Calculated formula: C48 H44 B F24 Na S8
• SMILES: [S]12[Na]345678[S](CC1)CC[S]3CC[S]4CC[S]5CC[S]6CC[S]7CC[S]8CC2.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia coordination to Na(+).
• Authors of publication: Champion, Martin J. D.; Dyke, John M.; Levason, William; Light, Mark E.; Pugh, David; Bhakhoa, Hanusha; Rhyman, Lydia; Ramasami, Ponnadurai; Reid, Gillian
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2497 - 2499
• a: 12.8461 ± 0.0016 Å
• b: 12.9256 ± 0.0017 Å
• c: 18.696 ± 0.002 Å
• α: 80.074 ± 0.005°
• β: 72.78 ± 0.004°
• γ: 89.917 ± 0.006°
• Cell volume: 2916.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2255
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No