Information card for entry 1514919

Structure parameters

• Formula: C18 H13 N3 S
• Calculated formula: C18 H13 N3 S
• SMILES: c1ccc([C@@H]2Nc3ccccc3c3nc4ccccc4n23)s1
• Title of publication: A ratiometric fluorescent chemosensor for iron: discrimination of Fe2+ and Fe3+ and living cell application.
• Authors of publication: Sen, Supriti; Sarkar, Sandipan; Chattopadhyay, Basab; Moirangthem, Anuradha; Basu, Anupam; Dhara, Koushik; Chattopadhyay, Pabitra
• Journal of publication: The Analyst
• Year of publication: 2012
• Journal volume: 137
• Journal issue: 14
• Pages of publication: 3335 - 3342
• a: 8.3875 ± 0.0006 Å
• b: 12.9511 ± 0.0008 Å
• c: 13.3838 ± 0.0009 Å
• α: 90°
• β: 98.248 ± 0.006°
• γ: 90°
• Cell volume: 1438.81 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No