Crystallography Open Database

Information card for entry 4035875

Preview

Coordinates	4035875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 B2 F4 N4 S2
Calculated formula	C18 H12 B2 F4 N4 S2
SMILES	[B]1(F)(F)n2c(c3cccs3)ccc2C=[N]2[N]1=Cc1ccc(c3cccs3)n1[B]2(F)F
Title of publication	Polybrominated BOPHY Dyes: Synthesis, Reactivity, and Properties.
Authors of publication	Lv, Xiaokang; Li, Tingting; Wu, Qinghua; Yu, Changjiang; Jiao, Lijuan; Hao, Erhong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1134 - 1145
a	7.0907 ± 0.001 Å
b	16.573 ± 0.002 Å
c	8.3518 ± 0.0012 Å
α	90°
β	111.312 ± 0.002°
γ	90°
Cell volume	914.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
227283 (current)	2019-11-11	cif/ Adding structures of 4035871, 4035872, 4035873, 4035874, 4035875 via cif-deposit CGI script.	4035875.cif