Information card for entry 7004113

Structure parameters

• Formula: C60 H68 B2 N2 O4 S2
• Calculated formula: C60 H68 B2 N2 O4 S2
• SMILES: C1COCCOCC[S+](CCOCCOCC[S+]1N)N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Sulfimidation of thioether groups—a versatile method for modifying and linking thia/oxa crowns
• Authors of publication: Elsegood, Mark R. J.; Kelly, Paul F.; Reid, Gillian; Slawin, Alexandra M. Z.; Staniland, Paul M.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 5076 - 5082
• a: 12.854 ± 0.003 Å
• b: 12.341 ± 0.003 Å
• c: 16.969 ± 0.004 Å
• α: 90°
• β: 108.861 ± 0.01°
• γ: 90°
• Cell volume: 2547.3 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1302
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No