Crystallography Open Database

Information card for entry 1512264

Preview

Coordinates	1512264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br2 N2 O2
Calculated formula	C22 H14 Br2 N2 O2
SMILES	BrC1C(=O)N(C2C=1C=C1C(C=2)=C(C(N1CCCC1CCCC1)=O)Br)CCCC1CCCC1
Title of publication	Dithienylbenzodipyrrolidone: New Acceptor for Donor‒Acceptor Low Band Gap Polymers
Authors of publication	Cui, Weibin; Wudl, Fred
Journal of publication	Macromolecules
Year of publication	2013
Journal volume	46
Journal issue	18
Pages of publication	7232
a	10.5135 ± 0.0008 Å
b	8.9204 ± 0.0007 Å
c	12.3777 ± 0.0009 Å
α	90°
β	94.275 ± 0.004°
γ	90°
Cell volume	1157.61 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2701
Weighted residual factors for all reflections included in the refinement	0.2752
Goodness-of-fit parameter for all reflections included in the refinement	3.218
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512264.cif
89046	2013-10-09	cif/ Adding structures of 1512264 via cif-deposit CGI script.	1512264.cif