Information card for entry 7050292

Structure parameters

• Formula: C102 H84 B2 N2 P2 S2
• Calculated formula: C102 H84 B2 N2 P2 S2
• Title of publication: Reactions of mono- and bis-N-bromosulfimides with thio-ether crowns, phosphines and selenides
• Authors of publication: Paul Kelly; Mark R Bailey; Mark R.J.Elsegood; Liam M.Gilby; Kathryn E.Holmes; Michael J.Papageorgiou; Sarah Pedron-Haba
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• a: 9.984 ± 0.002 Å
• b: 28.483 ± 0.006 Å
• c: 13.85 ± 0.003 Å
• α: 90°
• β: 92.243 ± 0.004°
• γ: 90°
• Cell volume: 3935.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No