Information card for entry 7003801

Structure parameters

• Formula: C6 H11 Br N2 Se
• Calculated formula: C6 H11 Br N2 Se
• SMILES: Br[Se]1N=CC=[N]1C(C)(C)C
• Title of publication: Synthesis and characterization of cationic selenium‒nitrogen heterocycles from tert-butyl-DAB (DAB = 1,4-di-tert-butyl-1,3-diazabutadiene) and SeX4via the reductive elimination of X2 (X = Cl, Br): a distinct contrast with tellurium
• Authors of publication: Dutton, Jason L.; Sutrisno, Andre; Schurko, Robert W.; Ragogna, Paul J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3470 - 3477
• a: 9.7366 ± 0.0019 Å
• b: 9.3214 ± 0.0019 Å
• c: 10.07 ± 0.002 Å
• α: 90°
• β: 104.47 ± 0.03°
• γ: 90°
• Cell volume: 884.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No