Information card for entry 4024014

Structure parameters

• Common name: locked brideged bicyclic diselenide
• Formula: C21 H35 N O4 S Se2 Si
• Calculated formula: C21 H35 N O4 S Se2 Si
• SMILES: Cc1ccc(S(=O)(=O)N[C@@]2(CCO[Si](C)(C(C)(C)C)C)[C@@H]3[Se][Se][C@@H](C3)[C@@H](O)C2)cc1.Cc1ccc(S(=O)(=O)N[C@]2(CCO[Si](C)(C(C)(C)C)C)[C@H]3[Se][Se][C@H](C3)[C@H](O)C2)cc1
• Title of publication: Conformationally Locked Bridged Bicyclic Diselenides: Synthesis, Structure, Se···O Interaction, and Theoretical Studies
• Authors of publication: Devarajulu Sureshkumar; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5313 - 5319
• a: 22.522 ± 0.002 Å
• b: 6.4039 ± 0.0007 Å
• c: 19.181 ± 0.002 Å
• α: 90°
• β: 108.572 ± 0.002°
• γ: 90°
• Cell volume: 2622.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No