Information card for entry 7101210

Structure parameters

• Formula: C6 H11 Cl N2 Se
• Calculated formula: C6 H11 Cl N2 Se
• SMILES: [se]1ncc[n+]1C(C)(C)C.[Cl-]
• Title of publication: The Direct Reaction of the tBu-DAB Ligand with SeCl4: A Redox Route to Selenium-Nitrogen Heterocycles
• Authors of publication: Paul Ragogna; Jason L. Dutton; Michael C. Jennings; Jocelyn J. Tindale
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 23
• a: 9.1855 ± 0.0007 Å
• b: 9.2467 ± 0.0007 Å
• c: 10.3396 ± 0.0006 Å
• α: 90°
• β: 104.012 ± 0.004°
• γ: 90°
• Cell volume: 852.07 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No