Information card for entry 7237506

Structure parameters

• Formula: C45 H29 N3 S2
• Calculated formula: C45 H29 N3 S2
• Title of publication: Structure‒property relationship in multi-stimuli responsive D‒A‒A′ benzothiazole functionalized isomers
• Authors of publication: Ekbote, Anupama; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 40
• Pages of publication: 10888
• a: 11.0588 ± 0.001 Å
• b: 8.5477 ± 0.0007 Å
• c: 36.929 ± 0.003 Å
• α: 90°
• β: 98.26 ± 0.007°
• γ: 90°
• Cell volume: 3454.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.147
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No