Information card for entry 7058506

Structure parameters

• Formula: C22 H14 N2 O S
• Calculated formula: C22 H14 N2 O S
• Title of publication: Mechanistic and thermodynamic aspects of a pyrene-based fluorescent probe to detect picric acid
• Authors of publication: Kundu, Bidyut Kumar; Pragti, Pragti; Reena, Reena; Mobin, Shaikh M.; Mukhopadhyay, Suman
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11483
• a: 13.6604 ± 0.0004 Å
• b: 10.0147 ± 0.0003 Å
• c: 12.6251 ± 0.0003 Å
• α: 90°
• β: 99.643 ± 0.003°
• γ: 90°
• Cell volume: 1702.77 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1423
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.3153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No