Information card for entry 7036256

Structure parameters

• Formula: C44 H36 B F24 Na O4 Se2
• Calculated formula: C44 H36 B F24 Na O4 Se2
• 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.[O]12[Na]3456[O](CC2)CC[Se]6CC[O]3CC[O]4CC[Se]5CC1
• 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: 12.783 ± 0.0012 Å
• b: 67.748 ± 0.007 Å
• c: 17.4535 ± 0.0018 Å
• α: 90°
• β: 96.603 ± 0.003°
• γ: 90°
• Cell volume: 15015 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No