Crystallography Open Database

Information card for entry 1543122

Preview

Coordinates	1543122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br2 F N2 O2
Calculated formula	C22 H17 Br2 F N2 O2
SMILES	Brc1ccc(c(c1)F)C1=C2C(C(=O)N1CC)=C(c1ccc(Br)cc1)N(C2=O)CC
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	12.99 ± 0.003 Å
b	4.2334 ± 0.001 Å
c	17.997 ± 0.004 Å
α	90°
β	101.476 ± 0.002°
γ	90°
Cell volume	969.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543122.cif
183799	2016-06-18	cif/ Updating files of 1543120, 1543121, 1543122, 1543123 Original log message: Adding full bibliography for 1543120--1543123.cif.	1543122.cif
182139	2016-04-15	cif/ Adding structures of 1543120, 1543121, 1543122, 1543123 via cif-deposit CGI script.	1543122.cif