Information card for entry 1512630

Structure parameters

• Formula: C8 H11 N Se2
• Calculated formula: C8 H11 N Se2
• SMILES: [Se](c1nc([Se]C)cc(c1)C)C
• Title of publication: Synthesis, characterization and X-ray structure of 3,4-lutidinyl-, 3-/4-picolyl- and pyridylselenium compounds
• Authors of publication: Jaspreet S. Dhau; Amritpal Singh; Avtar Singh; Balwinder S. Sooch; Paula Brandao; Vitor Felix
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 335 - 344
• a: 8.1417 ± 0.0005 Å
• b: 21.6308 ± 0.0014 Å
• c: 5.6145 ± 0.0003 Å
• α: 90°
• β: 100.286 ± 0.002°
• γ: 90°
• Cell volume: 972.89 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No