Crystallography Open Database

Information card for entry 7246995

Preview

Coordinates	7246995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3BTHMB
Chemical name	3BTHMB
Formula	C15 H11 N O3 S
Calculated formula	C15 H11 N O3 S
SMILES	s1c(nc2ccccc12)c1c(O)c(OC)cc(c1)C=O
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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
285016 (current)	2023-07-06	cif/ Adding structures of 7246995 via cif-deposit CGI script.	7246995.cif