Information card for entry 7222171

Structure parameters

• Formula: C12 H12 N2 Se
• Calculated formula: C12 H12 N2 Se
• SMILES: [Se](c1ncccc1C)c1ncccc1C
• Title of publication: A mechanistic study of the synthesis, single crystal X-ray data and anticarcinogenic potential of bis(2-pyridyl)selenides and -diselenides
• Authors of publication: Dhau, Jaspreet S.; Singh, Avtar; Singh, Amritpal; Sharma, Neha; Brandão, Paula; Félix, Vítor; Singh, Baljinder; Sharma, Vishal
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 96
• Pages of publication: 78669
• a: 7.5073 ± 0.0003 Å
• b: 19.2645 ± 0.0009 Å
• c: 7.5241 ± 0.0004 Å
• α: 90°
• β: 92.684 ± 0.002°
• γ: 90°
• Cell volume: 1086.97 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No