Crystallography Open Database

Information card for entry 1562547

Preview

Coordinates	1562547.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl Dithienopyrrol
Formula	C16 H13 N S2
Calculated formula	C16 H13 N S2
SMILES	c1(ccccc1)n1c2c(scc2C)c2c1c(cs2)C
Title of publication	Synthesis and characterization of β,β′-dimethylated dithieno[3,2-b:2′,3′-d]pyrroles and their corresponding regioregular conducting electropolymers
Authors of publication	Förtsch, Sebastian; Mena-Osteritz, Elena; Bäuerle, Peter
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	22
Pages of publication	3332 - 3345
a	14.1113 ± 0.0003 Å
b	14.1996 ± 0.0003 Å
c	6.88839 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	1380.26 ± 0.05 Å³
Cell temperature	149.95 ± 0.1 K
Ambient diffraction temperature	149.95 ± 0.1 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
267254 (current)	2021-07-05	cif/ Updating files of 1562547 Original log message: Adding full bibliography for 1562547.cif.	1562547.cif
265166	2021-05-13	cif/ Adding structures of 1562547 via cif-deposit CGI script.	1562547.cif