Information card for entry 1556852

Structure parameters

• Formula: C21 H24 N2 O S3
• Calculated formula: C21 H24 N2 O S3
• SMILES: C1OCCSCCN(CCSC1)c1ccc(cc1)c1sc2ccccc2n1
• Title of publication: Mechanistic insights into heavy metal ion sensing by NOS₂-macrocyclic fluorosensors via the structure-function relationship: influences of fluorophores, solvents and anions.
• Authors of publication: Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Park, Sunhong; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: The Analyst
• Year of publication: 2020
• Journal volume: 145
• Journal issue: 5
• Pages of publication: 1667 - 1676
• a: 11.4995 ± 0.0019 Å
• b: 13.626 ± 0.002 Å
• c: 14.631 ± 0.003 Å
• α: 79.476 ± 0.004°
• β: 69.652 ± 0.004°
• γ: 70.613 ± 0.003°
• Cell volume: 2021.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No