Information card for entry 7004116

Structure parameters

• Formula: C36 H44 B N O4 S2
• Calculated formula: C36 H44 B N O4 S2
• SMILES: [N+]1=S2CCOCCOCCS=1CCOCCOCC2.[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: 10.6347 ± 0.0005 Å
• b: 14.3378 ± 0.0007 Å
• c: 22.9147 ± 0.0011 Å
• α: 78.764 ± 0.002°
• β: 81.805 ± 0.002°
• γ: 71.051 ± 0.002°
• Cell volume: 3229.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No