Information card for entry 7717962

Structure parameters

• Formula: C8 H11 N Na O3 S
• Calculated formula: C8 H11 N Na O3 S
• Title of publication: Structurally isomeric ditopic 2-mercaptobenzoxazole and 2-hydroxybenzothiazole as ligands for design of 2D sodium-based luminescent coordination polymers.
• Authors of publication: Rogozhin, Anton F.; Ilichev, Vasily A.; Pavlov, Dmitry I.; Bochkarev, Mikhail N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 4589 - 4598
• a: 6.2801 ± 0.0005 Å
• b: 11.424 ± 0.0008 Å
• c: 14.7832 ± 0.0009 Å
• α: 90°
• β: 95.063 ± 0.002°
• γ: 90°
• Cell volume: 1056.47 ± 0.13 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No