Information card for entry 7036250

Structure parameters

• Formula: C88 H72 B2 F48 K2 O8 S4
• Calculated formula: C88 H72 B2 F48 K2 O8 S4
• 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: 16.9189 ± 0.0012 Å
• b: 13.6483 ± 0.001 Å
• c: 44.153 ± 0.003 Å
• α: 90°
• β: 97.662 ± 0.001°
• γ: 90°
• Cell volume: 10104.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No