Information card for entry 7036247

Structure parameters

• Formula: C44 H36 B F24 Na O6
• Calculated formula: C44 H36 B F24 Na O6
• 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.[Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 10.495 ± 0.002 Å
• b: 11.085 ± 0.002 Å
• c: 21.361 ± 0.004 Å
• α: 83.314 ± 0.01°
• β: 77.451 ± 0.008°
• γ: 79.135 ± 0.01°
• Cell volume: 2374.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1494
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2603
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No