Information card for entry 4347844

Structure parameters

• Formula: C23.66667 H29.33333 Cl3.33333 Hg N2 O10 S3
• Calculated formula: C23.6667 H29.3333 Cl3.33333 Hg N2 O10 S3
• SMILES: [Hg]1234([S]5CC[N]4(CC[S]1CC[O]3CC[O]2CC5)c1ccc(cc1)c1sc2c(n1)cccc2)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: Cation-Selective and Anion-Controlled Fluorogenic Behaviors of a Benzothiazole-Attached Macrocycle That Correlate with Structural Coordination Modes.
• Authors of publication: Ju, Huiyeong; Chang, Duk Jin; Kim, Seulgi; Ryu, Hyunsoo; Lee, Eunji; Park, In-Hyeok; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 7448 - 7456
• a: 15.6285 ± 0.0003 Å
• b: 45.2239 ± 0.0007 Å
• c: 13.7133 ± 0.0002 Å
• α: 90°
• β: 99.441 ± 0.001°
• γ: 90°
• Cell volume: 9561 ± 0.3 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: 0.0783
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No