Information card for entry 4033627

Structure parameters

• Formula: C19 H13 Cl N2 Se
• Calculated formula: C19 H13 Cl N2 Se
• SMILES: [Se](c1ccccc1)c1n(nc2c1cc(Cl)cc2)c1ccccc1
• Title of publication: Iodine-Catalyzed Selenylation of 2<i>H</i>-Indazole.
• Authors of publication: Dey, Amrita; Hajra, Alakananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.367 ± 0.0004 Å
• b: 9.763 ± 0.0005 Å
• c: 10.3133 ± 0.0005 Å
• α: 117.878 ± 0.002°
• β: 91.349 ± 0.002°
• γ: 98.247 ± 0.002°
• Cell volume: 820.63 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No