Information card for entry 7050294

Structure parameters

• Formula: C44 H45 B N2 S4
• Calculated formula: C44 H45 B N2 S4
• 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: 10.008 ± 0.0017 Å
• b: 10.0428 ± 0.0017 Å
• c: 20.281 ± 0.003 Å
• α: 103.872 ± 0.003°
• β: 96.43 ± 0.003°
• γ: 95.884 ± 0.003°
• Cell volume: 1948.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No