Crystallography Open Database

Information card for entry 7219016

7219015 << 7219016 >> 7219017

Preview

Coordinates	7219016.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methylthienopyrrole
Formula	C22 H23 N5 S2
Calculated formula	C22 H23 N5 S2
SMILES	C(CCCCC)n1nc2c3c(n(c4c3scc4)C)c3n(c4ccsc4c3c2n1)C
Title of publication	Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization
Authors of publication	Ghosh, Sirina; Bedi, Anjan; Zade, Sanjio S.
Journal of publication	RSC Adv.
Year of publication	2014
a	9.5447 ± 0.0004 Å
b	14.8256 ± 0.0005 Å
c	15.3905 ± 0.0006 Å
α	90°
β	102.452 ± 0.004°
γ	90°
Cell volume	2126.62 ± 0.15 Å³
Cell temperature	295.73 ± 0.1 K
Ambient diffraction temperature	295.73 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.086826
Residual factor for significantly intense reflections	0.058301
Weighted residual factors for all reflections included in the refinement	0.15656
Goodness-of-fit parameter for all reflections included in the refinement	1.07558
Diffraction radiation probe	x-ray
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
180521 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219016.cif
128154	2014-12-05	cif/ Adding structures of 7219016, 7219017, 7219018, 7219019 via cif-deposit CGI script.	7219016.cif