Information card for entry 4515926

Structure parameters

• Formula: C16 H9 N O2 S
• Calculated formula: C16 H9 N O2 S
• SMILES: s1c(nc2ccccc12)c1c(=O)c2ccccc2oc1
• Title of publication: Highly Sensitive Ratiometric Chemosensor and Biomarker for Cyanide Ions in the Aqueous Medium.
• Authors of publication: Lohar, Somenath; Dhara, Koushik; Roy, Priya; Sinha Babu, Santi P.; Chattopadhyay, Pabitra
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 10145 - 10153
• a: 6.6437 ± 0.0003 Å
• b: 9.4377 ± 0.0004 Å
• c: 19.9115 ± 0.0008 Å
• α: 90°
• β: 99.266 ± 0.003°
• γ: 90°
• Cell volume: 1232.19 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No