Information card for entry 7036249

Structure parameters

• Formula: C44 H36 B F24 Na O4 S2
• Calculated formula: C44 H36 B F24 Na O4 S2
• 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(C(F)(F)F)cc(c1)C(F)(F)F.[O]12CC[S]3CC[O]4CC[O]5CC[S]6CC[O](CC1)[Na]23456
• Title of publication: Neutral thioether and selenoether macrocyclic coordination to Group 1 cations (Li-Cs) - synthesis, spectroscopic and structural properties.
• Authors of publication: Champion, Martin J. D.; Levason, William; Pugh, David; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 43
• Pages of publication: 18748 - 18759
• a: 12.682 ± 0.003 Å
• b: 22.573 ± 0.005 Å
• c: 17.452 ± 0.004 Å
• α: 90°
• β: 97.46 ± 0.003°
• γ: 90°
• Cell volume: 4954 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No