Information card for entry 7160183

Structure parameters

• Formula: C21 H40 N10 O S3
• Calculated formula: C21 H40 N10 O S3
• Title of publication: Effective self-assembly of 21- and 14-membered azamacrocycles <i>via</i> condition-controlled cyclotrimerization or cyclodimerization of different thiosemicarbazide-based precursors.
• Authors of publication: Fesenko, Anastasia A.; Grigoriev, Mikhail S.; Shutalev, Anatoly D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 46
• Pages of publication: 9078 - 9093
• a: 12.8167 ± 0.0004 Å
• b: 11.897 ± 0.0004 Å
• c: 18.1261 ± 0.0006 Å
• α: 90°
• β: 90.928 ± 0.001°
• γ: 90°
• Cell volume: 2763.51 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No