Information card for entry 7246874

Structure parameters

• Formula: C16 H12 Cl N3 Se
• Calculated formula: C16 H12 Cl N3 Se
• SMILES: [se]1nc([n+]2c1cccc2)Nc1cccc2ccccc12.[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: 7.811 ± 0.004 Å
• b: 7.811 Å
• c: 23.699 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1445.9 ± 0.9 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No