Information card for entry 4516134

Structure parameters

• Formula: C28 H26 N2 O3 S2
• Calculated formula: C28 H26 N2 O3 S2
• SMILES: O=Cc1cc(ccc1)c1nc2c([nH]1)c1cccc3ccc4cccc2c4c13.S(=O)(C)C.S(=O)(C)C
• Title of publication: Pyrenoimidazolyl-Benzaldehyde Fluorophores: Synthesis, Properties, and Sensing Function for Fluoride Anions.
• Authors of publication: Tabasi, Zahra A.; Younes, Eyad A.; Walsh, Joshua C.; Thompson, David W.; Bodwell, Graham J.; Zhao, Yuming
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 16387 - 16397
• a: 13.7747 ± 0.0002 Å
• b: 8.1613 ± 0.0001 Å
• c: 22.0303 ± 0.0003 Å
• α: 90°
• β: 102.249 ± 0.0007°
• γ: 90°
• Cell volume: 2420.25 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No