Crystallography Open Database

Information card for entry 1566691

Preview

Coordinates	1566691.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BODIPY-DACO
Chemical name	10-((2-acetamidocyclohexyl)iminio)-5,5-difluoro-5H,10H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-5-uide
Formula	C17 H21 B F2 N4 O
Calculated formula	C17 H21 B F2 N4 O
SMILES	F[B]1(F)[n]2c(ccc2)=C(N[C@@H]2CCCC[C@H]2NC(=O)C)c2n1ccc2
Title of publication	A molecular recognition platform for the simultaneous sensing of diverse chemical weapons
Authors of publication	Zeng, Lintao; Chen, Tianhong; Zhu, Beitong; Koo, Seyoung; Tang, Yonghe; Lin, Weiying; James, Tony D.; Kim, Jong Seung
Journal of publication	Chemical Science
Year of publication	2022
a	8.9883 ± 0.0016 Å
b	11.1112 ± 0.0016 Å
c	17.485 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1746.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
273938 (current)	2022-03-24	cif/ Adding structures of 1566691, 1566692, 1566693 via cif-deposit CGI script.	1566691.cif