Information card for entry 7246871

Structure parameters

• Formula: C10 H14 Cl N3 O2 Se
• Calculated formula: C10 H14 Cl N3 O2 Se
• 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: 5.3306 ± 0.0007 Å
• b: 14.043 ± 0.004 Å
• c: 16.798 ± 0.002 Å
• α: 90°
• β: 93.025 ± 0.004°
• γ: 90°
• Cell volume: 1255.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No