Crystallography Open Database

Information card for entry 7120042

7120041 << 7120042 >> 7120043

Preview

Coordinates	7120042.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BODIPY dimer
Formula	C44 H56 B2 F4 N4
Calculated formula	C44 H56 B2 F4 N4
SMILES	[B]1(F)(F)[n]2c(cc(c2=C(c2c(C)c(c(n12)C)C#CC#Cc1c(c2C(=c3c(cc([n]3[B](F)(F)n2c1C)C)C)CCCCCCC)C)CCCCCCC)C)C
Title of publication	One-pot synthesis and properties of well-defined butadiynylene-BODIPY oligomers
Authors of publication	Zhang, Wenxing; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Wang, Hua; Hao, Erhong; Jiao, Lijuan
Journal of publication	Chem. Commun.
Year of publication	2017
a	23.268 ± 0.015 Å
b	6.995 ± 0.004 Å
c	30.146 ± 0.016 Å
α	90°
β	121.65 ± 0.019°
γ	90°
Cell volume	4177 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2468
Residual factor for significantly intense reflections	0.1371
Weighted residual factors for significantly intense reflections	0.3366
Weighted residual factors for all reflections included in the refinement	0.3968
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
195835 (current)	2017-04-28	cif/ Adding structures of 7120041, 7120042, 7120043, 7120044, 7120045 via cif-deposit CGI script.	7120042.cif