Crystallography Open Database

Information card for entry 1566693

Preview

Coordinates	1566693.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BODIPY-ICO
Chemical name	1-(5,5-difluoro-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-10-yl)octahydro-2H-benzo[d]imidazol-2-one
Formula	C16 H17 B F2 N4 O
Calculated formula	C16 H17 B F2 N4 O
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	6.9141 ± 0.0002 Å
b	9.2485 ± 0.0002 Å
c	12.7582 ± 0.0002 Å
α	93.651 ± 0.002°
β	101.649 ± 0.002°
γ	97.353 ± 0.002°
Cell volume	789.08 ± 0.03 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.1281
Weighted residual factors for significantly intense reflections	0.2721
Weighted residual factors for all reflections included in the refinement	0.2738
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1566693.cif