Information card for entry 4347843

Structure parameters

• Formula: C23 H28 N2 O2 S3
• Calculated formula: C23 H28 N2 O2 S3
• SMILES: S1CCN(CCSCCOCCOCC1)c1ccc(cc1)c1sc2c(n1)cccc2
• 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: 9.6129 ± 0.0014 Å
• b: 16.501 ± 0.003 Å
• c: 28.666 ± 0.004 Å
• α: 90°
• β: 99.044 ± 0.004°
• γ: 90°
• Cell volume: 4490.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No