Information card for entry 7717964

Structure parameters

• Formula: C16 H26 N2 Na2 O6 S6
• Calculated formula: C16 H26 N2 Na2 O6 S6
• 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: 14.4519 ± 0.0007 Å
• b: 13.6441 ± 0.0007 Å
• c: 14.8205 ± 0.0008 Å
• α: 90°
• β: 112.633 ± 0.002°
• γ: 90°
• Cell volume: 2697.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No