Information card for entry 7225028

Structure parameters

• Formula: C11 H11 N3 O S
• Calculated formula: C11 H11 N3 O S
• SMILES: s1nc2c(N\C(=C/C(=O)C)C)cccc2n1
• Title of publication: Novel luminescent β-ketoimine derivative of 2,1,3-benzothiadiazole: synthesis, complexation with Zn(II) and photophysical properties in comparison with related compounds
• Authors of publication: Sukhikh, Taisiya Sergeevna; Bashirov, Denis Aleksandrovich; Ogienko, Darya; Kuratieva, Natalia; Sherin, Peter Sergeevich; Rakhmanova, Marianna I.; Chulanova, Elena Aleksandrovna; Gritsan, Nina Pavlovna; Konchenko, Sergey Nikolaevich; Zibarev, Andrey Viktorovich
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.1114 ± 0.0002 Å
• b: 14.9091 ± 0.0004 Å
• c: 20.5365 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2177.37 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No