Information card for entry 7050399

Structure parameters

• Formula: C23 H25 N O5 S
• Calculated formula: C23 H25 N O5 S
• Title of publication: Ditopic complex formation of the crown-containing 2-styrylbenzothiazole
• Authors of publication: Fedorov, Yu. V.; Fedorova, O. A.; Andryukhina, E. N.; Gromov, S. P.; Alfimov, M. V.; Kuzmina, L. G.; Churakov, A. V.; Howard, J. A. K.; Aaron, J.-J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 280
• a: 5.0566 ± 0.0007 Å
• b: 14.156 ± 0.002 Å
• c: 28.558 ± 0.004 Å
• α: 90°
• β: 93.492 ± 0.008°
• γ: 90°
• Cell volume: 2040.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1213
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1372
• Weighted residual factors for significantly intense reflections: 0.1046
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No