Crystallography Open Database

Information card for entry 1566692

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Coordinates	1566692.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BODIPY-DCH
Chemical name	10-((2-aminocyclohexyl)iminio)-5,5-difluoro-5H,10H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-5-uide
Formula	C15 H19 B F2 N4
Calculated formula	C15 H19.0001 B F2 N4
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	10.5675 ± 0.0008 Å
b	10.5675 ± 0.0008 Å
c	13.404 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1496.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
273938 (current)	2022-03-24	cif/ Adding structures of 1566691, 1566692, 1566693 via cif-deposit CGI script.	1566692.cif