Information card for entry 7005575

Structure parameters

• Formula: C62 H74 B2 N Na O7 S
• Calculated formula: C62 H72 B2 N Na O7 S
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[O]4CC[O](CCOCCS1=[NH2+])[Na]234([OH]C)[OH]C
• 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: 17.7978 ± 0.0011 Å
• b: 17.6584 ± 0.0011 Å
• c: 18.0403 ± 0.0012 Å
• α: 90°
• β: 100.926 ± 0.002°
• γ: 90°
• Cell volume: 5566.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1275
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No