Crystallography Open Database

Information card for entry 7229937

Preview

Coordinates	7229937.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-dimethyl-2-(thiophen-3-yl)-6-(4-(trifluoromethyl)phenyl)-1,5-dihydrodipyrrolo[3,2-b:3',2'-e]pyrazine
Formula	C21 H15 F3 N4 S
Calculated formula	C21 H15 F3 N4 S
SMILES	s1cc(cc1)c1n(c2nc3c(nc2c1)n(c(c3)c1ccc(cc1)C(F)(F)F)C)C
Title of publication	Unveiling the photophysical and morphological properties of an acidochromic thiophene flanked dipyrrolopyrazine-based chromophore for optoelectronic application
Authors of publication	Meti, Puttavva; Gong, Young-Dae
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	4
Pages of publication	2004
a	15.0769 ± 0.0002 Å
b	8.801 ± 0.0001 Å
c	15.4166 ± 0.0002 Å
α	90°
β	115.203 ± 0.001°
γ	90°
Cell volume	1850.92 ± 0.04 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.1359
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.3494
Weighted residual factors for all reflections included in the refinement	0.3831
Goodness-of-fit parameter for all reflections included in the refinement	1.554
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
210197 (current)	2018-08-28	cif/7/22/99/ Correcting the _chemical_name_systematic data item value in entry 7229937.	7229937.cif
205020	2018-01-10	cif/ Adding structures of 7229937 via cif-deposit CGI script.	7229937.cif