Information card for entry 1503831

Structure parameters

• Formula: C40 H42 Cl2 Hg N6 O13 S2
• Calculated formula: C40 H35 Cl2 Hg N6 O13 S2
• SMILES: [Hg]1234[n]5c6cccc5C[O]1c1c(C[S]3CCN(CC[S]2Cc2c([O]4C6)cccc2)c2ccc(N=Nc3ccc(N(=O)=O)cc3)cc2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(C)(C=O)C
• 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: 25.1027 ± 0.0013 Å
• b: 10.6633 ± 0.0006 Å
• c: 16.1288 ± 0.0009 Å
• α: 90°
• β: 98.171 ± 0.001°
• γ: 90°
• Cell volume: 4273.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No