Information card for entry 1503832

Structure parameters

• Formula: C37 H35 Hg N7 O10 S2
• Calculated formula: C37 H35 Hg N7 O10 S2
• SMILES: [Hg]12[S]3Cc4c(OCc5[n]2c(COc2c(C[S]1CCN(CC3)c1ccc(N=Nc3ccc(N(=O)=O)cc3)cc1)cccc2)ccc5)cccc4.O=N(=O)[O-].O=N(=O)[O-]
• 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: 8.3523 ± 0.001 Å
• b: 47.683 ± 0.006 Å
• c: 10.6968 ± 0.001 Å
• α: 90°
• β: 121.33 ± 0.007°
• γ: 90°
• Cell volume: 3639 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No