Information card for entry 1556851

Structure parameters

• Formula: C29 H31 N O S2
• Calculated formula: C29 H31 N O S2
• SMILES: N1(CCSCCOCCSCC1)c1ccc(cc1)Cc1c2ccccc2cc2ccccc12
• 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: 5.512 ± 0.0003 Å
• b: 27.2877 ± 0.0014 Å
• c: 16.0208 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2409.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No