Information card for entry 4346068

Structure parameters

• Formula: C46 H40 B F24 Na O2 S3
• Calculated formula: C46 H40 B F24 Na O2.0001 S3
• SMILES: [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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1C[O]([Na]23([O]4CCCC4)[S]4CC[S]2CC[S]3CC4)CC1
• 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: 12.3957 ± 0.0017 Å
• b: 12.4121 ± 0.0017 Å
• c: 19.061 ± 0.003 Å
• α: 102.501 ± 0.005°
• β: 102.215 ± 0.006°
• γ: 92.001 ± 0.004°
• Cell volume: 2788.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1511
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2956
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No