Information card for entry 7709525

Structure parameters

• Formula: C60 H79 Mg N3 O4 Se
• Calculated formula: C60 H79 Mg N3 O4 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: 12.9342 ± 0.0009 Å
• b: 24.5967 ± 0.0017 Å
• c: 17.0576 ± 0.0012 Å
• α: 90°
• β: 93.274 ± 0.002°
• γ: 90°
• Cell volume: 5417.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No