Information card for entry 7246995

Structure parameters

• Common name: 3BTHMB
• Chemical name: 3BTHMB
• Formula: C15 H11 N O3 S
• Calculated formula: C15 H11 N O3 S
• Title of publication: Structural isomerism induces pH dependent AIE-coupled ESIPT: an in-depth spectroscopic exploration with application in amine vapor sensing.
• Authors of publication: Bhattacharyya, Arghyadeep; Bhakta, Viki; Guchhait, Nikhil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 17482 - 17495
• a: 27.449 ± 0.006 Å
• b: 5.9185 ± 0.0012 Å
• c: 7.8408 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No