Crystallography Open Database

Information card for entry 4031850

Preview

Coordinates	4031850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N2 S
Calculated formula	C21 H14 N2 S
SMILES	c12ccccc1c1c([nH]c(c1)C(=c1cccn1)c1ccccc1)s2
Title of publication	Synthesis and Properties of Benzothieno[b]-Fused BODIPY Dyes.
Authors of publication	Sun, Zuo-Bang; Guo, Man; Zhao, Cui-Hua
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	229 - 237
a	6.315 ± 0.003 Å
b	11.949 ± 0.006 Å
c	12.068 ± 0.006 Å
α	63.09 ± 0.005°
β	87.201 ± 0.006°
γ	79.911 ± 0.005°
Cell volume	799 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4031850.html