Information card for entry 7709522

Structure parameters

• Formula: C8 H7 N O Se
• Calculated formula: C8 H7 N O Se
• SMILES: N(c1c(OC)cccc1)=C=[Se]
• Title of publication: Cycloaddition of isoselenocyanates to sodium and magnesium metallacycles
• Authors of publication: Dodonov, Vladimir Alekseevich; Kushnerova, Olga A.; Rumyantcev, Roman V.; Novikov, Alexander S.; Osmanov, Vladimir K.; Fedushkin, Igor Leonidovich
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.1882 ± 0.0008 Å
• b: 5.156 ± 0.0004 Å
• c: 14.7709 ± 0.0011 Å
• α: 90°
• β: 93.743 ± 0.006°
• γ: 90°
• Cell volume: 850.26 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No