Information card for entry 4515854

Structure parameters

• Formula: C25 H26 N2 O2 S2
• Calculated formula: C25 H26 N2 O2 S2
• SMILES: S(c1ccc(/N=C/c2cc(OC)cc(/C=N/c3ccc(SC)cc3)c2OCC)cc1)C
• 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: 10.8541 ± 0.0014 Å
• b: 11.169 ± 0.002 Å
• c: 12.0753 ± 0.0017 Å
• α: 112.082 ± 0.015°
• β: 94.659 ± 0.011°
• γ: 115.759 ± 0.015°
• Cell volume: 1168.1 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1491
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No