Crystallography Open Database

Information card for entry 4002986

Preview

Coordinates	4002986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H80 Br2 N4 O2 S4
Calculated formula	C94 H80 Br2 N4 O2 S4
SMILES	Brc1cc2C(=O)/C(C(=C(C#N)C#N)c2cc1)=C\c1sc2c(sc3c4cc5C(c6ccc(CCCCCC)cc6)(c6c7sc(cc7sc6c5cc4C(c4ccc(cc4)CCCCCC)(c4ccc(cc4)CCCCCC)c23)/C=C2\C(=O)c3cc(Br)ccc3C2=C(C#N)C#N)c2ccc(cc2)CCCCCC)c1
Title of publication	Bromination of the Small-Molecule Acceptor with Fixed Position for High-Performance Solar Cells
Authors of publication	Qu, Jianfei; Li, Duning; Wang, Huan; Zhou, Jiadong; Zheng, Nan; Lai, Hanjian; Liu, Tao; Xie, Zengqi; He, Feng
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	19
Pages of publication	8044
a	15.8869 ± 0.0013 Å
b	18.505 ± 0.003 Å
c	27.6655 ± 0.0015 Å
α	90°
β	102.617 ± 0.007°
γ	90°
Cell volume	7936.9 ± 1.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2461
Residual factor for significantly intense reflections	0.131
Weighted residual factors for significantly intense reflections	0.3258
Weighted residual factors for all reflections included in the refinement	0.4238
Goodness-of-fit parameter for all reflections included in the refinement	1.252
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
220410 (current)	2019-10-29	cif/ Adding structures of 4002986 via cif-deposit CGI script.	4002986.cif