Information card for entry 7237505

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: 7.6932 ± 0.0003 Å
• b: 9.907 ± 0.0002 Å
• c: 22.3507 ± 0.0006 Å
• α: 88.016 ± 0.002°
• β: 83.522 ± 0.003°
• γ: 83.631 ± 0.002°
• Cell volume: 1681.75 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No