Crystallography Open Database

Information card for entry 7248271

Preview

Coordinates	7248271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	a-benzethizoyl-3-pyrrolyl BODIPY
Formula	C27 H19 B F2 N4 S
Calculated formula	C27 H19 B F2 N4 S
SMILES	s1c(nc2c1cccc2)c1[nH]c(c2n3c(C(=c4[n](ccc4)[B]3(F)F)c3ccc(cc3)C)cc2)cc1
Title of publication	An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies.
Authors of publication	Behera, Kanhu Charan; Mohanty, Roshnara; Ravikanth, Mangalampalli
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	7
Pages of publication	5868 - 5878
a	19.5653 ± 0.0003 Å
b	16.6631 ± 0.0002 Å
c	14.1015 ± 0.0002 Å
α	90°
β	107.245 ± 0.002°
γ	90°
Cell volume	4390.68 ± 0.12 Å³
Cell temperature	106 ± 8 K
Ambient diffraction temperature	106 ± 8 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
290073 (current)	2024-03-04	cif/ Adding structures of 7248271 via cif-deposit CGI script.	7248271.cif