Information card for entry 7224710

Structure parameters

• Common name: 5-NTT1
• Formula: C15 H13 N3 O2 S2
• Calculated formula: C15 H13 N3 O2 S2
• SMILES: c1(ccc(c2c(c3ccccc3)nc(N(C)C)s2)s1)N(=O)=O
• Title of publication: Fluorophores Based on a Minimal Thienylthiazole Core: Towards Multifunctional Materials with Solid State Red Emissions, Solvatochromism and AIE Behaviour
• Authors of publication: Radhakrishnan, Rakesh; Kumaran, Sreejalekshmi Girija
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.9198 ± 0.0012 Å
• b: 15.753 ± 0.003 Å
• c: 16.19 ± 0.003 Å
• α: 90°
• β: 91.91 ± 0.03°
• γ: 90°
• Cell volume: 1509 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No