Crystallography Open Database

Information card for entry 1543123

Preview

Coordinates	1543123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Br2 F2 N2 O4
Calculated formula	C30 H32 Br2 F2 N2 O4
SMILES	Brc1cc(F)c(C2N(C(=O)C3=C(N(C(=O)C=23)CCCC)c2c(F)cc(Br)cc2)CCCC)cc1.O1CCOCC1
Title of publication	Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new building blocks for conjugated copolymers
Authors of publication	Jiang, Bin; Du, Chen Chen; Li, Min Jie; Gao, Ke; Kou, Li; Chen, Ming; Liu, Feng; Russell, Thomas P.; Wang, Hongyu
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	19
Pages of publication	3311
a	7.389 ± 0.003 Å
b	8.698 ± 0.003 Å
c	12.87 ± 0.005 Å
α	70.95 ± 0.005°
β	73.447 ± 0.004°
γ	74.305 ± 0.004°
Cell volume	734.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
183799 (current)	2016-06-18	cif/ Updating files of 1543120, 1543121, 1543122, 1543123 Original log message: Adding full bibliography for 1543120--1543123.cif.	1543123.cif
182139	2016-04-15	cif/ Adding structures of 1543120, 1543121, 1543122, 1543123 via cif-deposit CGI script.	1543123.cif