Information card for entry 7246873

Structure parameters

• Formula: C8 H10 Cl N3 O4 Se
• Calculated formula: C8 H10 Cl N3 O4 Se
• SMILES: [se]1nc([n+]2c1cccc2)N(C)C.Cl(=O)(=O)(=O)[O-]
• 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: 6.8384 ± 0.0015 Å
• b: 9.403 ± 0.002 Å
• c: 10.236 ± 0.002 Å
• α: 67.561 ± 0.009°
• β: 74.848 ± 0.01°
• γ: 70.534 ± 0.011°
• Cell volume: 566.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No