Information card for entry 1503830

Structure parameters

• Formula: C37 H35 N5 O4 S2
• Calculated formula: C37 H35 N5 O4 S2
• Title of publication: Thiaoxaaza-macrocyclic chromoionophores as mercury(II) sensors: synthesis and color modulation.
• Authors of publication: Lee, Hayan; Lee, Shim Sung
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1393 - 1396
• a: 36.187 ± 0.004 Å
• b: 16.379 ± 0.0019 Å
• c: 8.3869 ± 0.001 Å
• α: 90°
• β: 98.657 ± 0.002°
• γ: 90°
• Cell volume: 4914.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No