Information card for entry 4515855

Structure parameters

• Formula: C23 H22 N2 O2 S2
• Calculated formula: C23 H22 N2 O2 S2
• SMILES: S(C)c1ccc(/N=C/c2c(O)c(/C=N/c3ccc(SC)cc3)cc(OC)c2)cc1
• Title of publication: Facile Synthesis of an Organic Solid State Near-Infrared-Emitter with Large Stokes Shift via Excited-State Intramolecular Proton Transfer.
• Authors of publication: Gupta, Abhishek Kumar; Kumar, Ashwani; Singh, Ranjit; Devi, Manisha; Dhir, Abhimanew; Pradeep, Chullikkattil P.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 14341 - 14348
• a: 10.0414 ± 0.0004 Å
• b: 15.0433 ± 0.0006 Å
• c: 15.5315 ± 0.0006 Å
• α: 93.055 ± 0.003°
• β: 107.51 ± 0.004°
• γ: 106.789 ± 0.004°
• Cell volume: 2116.64 ± 0.16 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No