Crystallography Open Database

Information card for entry 1518219

Preview

Coordinates	1518219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Br2 N2 O2 S2
Calculated formula	C34 H30 Br2 N2 O2 S2
SMILES	Brc1sc(C2C(=O)N(C3=C(c4sc(Br)cc4)C(=O)N(C=23)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc1
Title of publication	Electrochemical polymerization of 1,3,4,6-tetraarylpyrrolo[3,2-b]pyrrole-2,5-dione (isoDPP) derivatives
Authors of publication	Welterlich, Irina; Neudörfl, Jörg-Martin; Tieke, Bernd
Journal of publication	Polym. Chem.
Year of publication	2015
Journal volume	6
Journal issue	6
Pages of publication	1005
a	6.8071 ± 0.0006 Å
b	21.415 ± 0.002 Å
c	10.9248 ± 0.001 Å
α	90°
β	102.159 ± 0.003°
γ	90°
Cell volume	1556.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1518219.cif
131140	2015-02-04	cif/ Updating files of 1518219 Original log message: Adding full bibliography for 1518219.cif.	1518219.cif
126581	2014-11-07	cif/ Adding structures of 1518219 via cif-deposit CGI script.	1518219.cif