Information card for entry 1550836

Structure parameters

• Formula: C27 H22 N2 O2 S
• Calculated formula: C27 H22 N2 O2 S
• SMILES: S(=O)(C)C.Oc1c(c2nc3c([nH]2)c2c(c4c3cccc4)cccc2)c2ccccc2cc1
• Title of publication: Multitasking behaviour of a small organic compound: solid state bright white-light emission, mechanochromism and ratiometric sensing of Al( <scp>iii</scp> ) and pyrophosphate
• Authors of publication: Sinha, Sanghamitra; Chowdhury, Bijit; Ghorai, Uttam Kumar; Ghosh, Pradyut
• Journal of publication: Chemical Communications
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 35
• Pages of publication: 5127 - 5130
• a: 6.8651 ± 0.0005 Å
• b: 19.3795 ± 0.0013 Å
• c: 18.327 ± 0.0013 Å
• α: 90°
• β: 99.218 ± 0.002°
• γ: 90°
• Cell volume: 2406.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No