Information card for entry 1504757

Structure parameters

• Formula: C28 H18 S2
• Calculated formula: C28 H18 S2
• SMILES: s1cccc1c1c2C3c4c(C(c2c(c2sccc2)cc1)c1ccccc31)cccc4
• Title of publication: Simple molecule-based fluorescent sensors for vapor detection of TNT.
• Authors of publication: Zyryanov, Grigory V.; Palacios, Manuel A.; Anzenbacher, Jr, Pavel
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3681 - 3684
• a: 14.1446 ± 0.0002 Å
• b: 8.1465 ± 0.0001 Å
• c: 18.4003 ± 0.0002 Å
• α: 90°
• β: 106.938 ± 0.002°
• γ: 90°
• Cell volume: 2028.27 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No