Information card for entry 7234408

Structure parameters

• Formula: C46 H49 N O6 S3
• Calculated formula: C46 H49 N O6 S3
• SMILES: c12c(cc(cc1)C#Cc1c3c(c(C=O)s1)OCCO3)Sc1cc(ccc1N2CCCCCCCCCCCCCCCC)C#Cc1c2c(c(C=O)s1)OCCO2
• Title of publication: Rational design of phenothiazine (PTz) and ethylenedioxythiophene (EDOT) based donor-acceptor compounds with a molecular aggregation breaker for solid state emission in red and NIR regions
• Authors of publication: Elumalai Ramachandran; Raghavachari Dhamodharan
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 8642 - 8648
• a: 5.3262 ± 0.0003 Å
• b: 13.177 ± 0.0009 Å
• c: 34.47 ± 0.002 Å
• α: 100.032 ± 0.003°
• β: 92.318 ± 0.002°
• γ: 95.724 ± 0.003°
• Cell volume: 2366.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1416
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No