Information card for entry 7061638

Structure parameters

• Formula: C24 H42 N2 Na2 O8 S4
• Calculated formula: C24 H42 N2 Na2 O8 S4
• SMILES: [Na]123(Sc4sc5cc6sc7S[Na]89([n]7c6cc5[n]14)([O](C)CC[O]8C)[O](C)CC[O]9C)([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Novel ditopic 2-mercaptothiazoles and their sodium salts: synthesis, structural diversity and luminescence
• Authors of publication: Rogozhin, Anton F.; Ilichev, Vasily A.; Fagin, Anatoly A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Yablonskiy, Artem N.; Andreev, Boris A.; Bochkarev, Mikhail N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 13987 - 13995
• a: 17.2189 ± 0.0007 Å
• b: 9.9368 ± 0.0004 Å
• c: 20.0201 ± 0.0008 Å
• α: 90°
• β: 99.565 ± 0.001°
• γ: 90°
• Cell volume: 3377.8 ± 0.2 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: 0.0505
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No