Information card for entry 7246872

Structure parameters

• Formula: C9 H11 Cl N4 Se
• Calculated formula: C9 H11 Cl N4 Se
• SMILES: [se]1nc([n+]2c1cccc2)/N=C/N(C)C.[Cl-]
• Title of publication: Mechanistic investigation of 1,3-dipolar cycloaddition between bifunctional 2-pyridylselenyl reagents and nitriles including reactions with cyanamides
• Authors of publication: Artemjev, Alexey A.; Kubasov, Alexey S.; Kuznetsov, Maxim L.; Grudova, Mariya V.; Khrustalev, Victor N.; Kritchenkov, Andreii S.; Tskhovrebov, Alexander G.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 3691 - 3701
• a: 11.922 ± 0.004 Å
• b: 6.546 ± 0.003 Å
• c: 14.62 ± 0.005 Å
• α: 90°
• β: 108.226 ± 0.016°
• γ: 90°
• Cell volume: 1083.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No