Information card for entry 7005576

Structure parameters

• Formula: C74 H88 B2 Cl6 D2 N Na O10 S2
• Calculated formula: C74 H90 B2 Cl6 N Na O10 S2
• SMILES: [Na]123456[O]7CCOCCOCC[S+](N=S8CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC8)CCOCC[O]1CC7.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Sulfimidation‒a new and versatile strategy for the post ring-closure derivatisation of mixed thia/oxa crowns.
• Authors of publication: Elsegood, Mark R. J.; Kelly, Paul F.; Reid, Gillian; Staniland, Paul M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 17
• Pages of publication: 1665 - 1667
• a: 13.6709 ± 0.0006 Å
• b: 14.251 ± 0.0007 Å
• c: 22.0061 ± 0.001 Å
• α: 95.678 ± 0.002°
• β: 98.668 ± 0.002°
• γ: 114.616 ± 0.002°
• Cell volume: 3790.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No