Information card for entry 7709521

Structure parameters

• Formula: C48 H58 N3 Na O3 Se
• Calculated formula: C48 H58 N3 Na O3 Se
• SMILES: [Na]1234([O](c5c(N4C(=[Se])C4([NH]2c2c(cccc2C(C)C)C(C)C)C(=[N]3c2c(cccc2C(C)C)C(C)C)c2c3c4cccc3ccc2)cccc5)C)[O](C)CC[O]1C
• 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: 10.4126 ± 0.0002 Å
• b: 21.5074 ± 0.0005 Å
• c: 39.7104 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8893.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No