Information card for entry 7062763

Structure parameters

• Formula: C29 H32 Hg2 I4 N2 S5
• Calculated formula: C29 H32 Hg2 I4 N2 S5
• SMILES: [Hg]1(I)(I)[S]2Cc3cccc(c3)C[S]3[Hg](I)(I)[S](CCN(CC[S]1CC2)c1ccc(cc1)c1nc2c(s1)cccc2)CC3
• Title of publication: A benzothiazole-coupled NS4-donor macrocycle and its complexation-based dual-channel sensing for Hg2+: the influence of anions and structure–function relationship
• Authors of publication: Lee, Yelim; Kim, Joon Rae; Lee, Eunji
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 43
• Pages of publication: 19897 - 19905
• a: 8.6176 ± 0.0002 Å
• b: 19.1568 ± 0.0004 Å
• c: 22.9808 ± 0.0004 Å
• α: 90°
• β: 94.721 ± 0.001°
• γ: 90°
• Cell volume: 3780.93 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No