Information card for entry 7050296

Structure parameters

• Formula: C90 H74 B2 N2 S2 Se2
• Calculated formula: C90 H74 B2 N2 S2 Se2
• 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: 11.439 ± 0.0007 Å
• b: 16.4905 ± 0.001 Å
• c: 19.0299 ± 0.0011 Å
• α: 90°
• β: 102.904 ± 0.002°
• γ: 90°
• Cell volume: 3499 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No