Crystallography Open Database

Information card for entry 4035293

Preview

Coordinates	4035293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H31 B F2 N2
Calculated formula	C44 H31 B F2 N2
SMILES	F[B]1(F)n2c3c(c(c(c4ccccc4)c(c4ccccc4)c3c3ccccc3)c3ccccc3)cc2C(=c2[n]1ccc2)c1ccc(cc1)C
Title of publication	Pd-Catalyzed Direct C-H Functionalization/Annulation of BODIPYs with Alkynes to Access Unsymmetrical Benzo[ b]-Fused BODIPYs: Discovery of Lysosome-Targeted Turn-On Fluorescent Probes.
Authors of publication	Yang, Xiuguang; Jiang, Linfeng; Yang, Mufan; Zhang, Huaxing; Lan, Jingbo; Zhou, Fulin; Chen, Xingyu; Wu, Di; You, Jingsong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9538 - 9546
a	10.9158 ± 0.0004 Å
b	12.3528 ± 0.0004 Å
c	13.1488 ± 0.0005 Å
α	96.328 ± 0.003°
β	104.212 ± 0.003°
γ	92.839 ± 0.003°
Cell volume	1702.85 ± 0.11 Å³
Cell temperature	139.3 ± 0.3 K
Ambient diffraction temperature	139.3 ± 0.3 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226757 (current)	2019-11-11	cif/ Adding structures of 4035293 via cif-deposit CGI script.	4035293.cif