Information card for entry 7246868

Structure parameters

• Formula: C8 H10 Cl N3 Se
• Calculated formula: C8 H10 Cl N3 Se
• SMILES: [se]1nc([n+]2c1cccc2)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: 7.3227 ± 0.0009 Å
• b: 8.995 ± 0.0014 Å
• c: 15.321 ± 0.002 Å
• α: 90°
• β: 103.442 ± 0.006°
• γ: 90°
• Cell volume: 981.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No