Information card for entry 7160182

Structure parameters

• Formula: C12 H22 N6 S2
• Calculated formula: C12 H22 N6 S2
• 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: 9.725 ± 0.0003 Å
• b: 9.1469 ± 0.0002 Å
• c: 18.4748 ± 0.0005 Å
• α: 90°
• β: 97.306 ± 0.001°
• γ: 90°
• Cell volume: 1630.06 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No