Information card for entry 7050291

Structure parameters

• Formula: C52 H48 Br2 Cl4 N2 P2 S2
• Calculated formula: C52 H48 Br2 Cl4 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: 14.1746 ± 0.0007 Å
• b: 14.7287 ± 0.0007 Å
• c: 12.9914 ± 0.0006 Å
• α: 90°
• β: 107.527 ± 0.002°
• γ: 90°
• Cell volume: 2586.3 ± 0.2 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: 0.0333
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No