Crystallography Open Database

Information card for entry 1542994

Preview

Coordinates	1542994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 N3 S
Calculated formula	C15 H9 N3 S
SMILES	c1(cc2c(n(c3c2cccc3)C)s1)C=C(C#N)C#N
Title of publication	Thieno[2,3-b]indole-Based Small Push-Pull Chromophores: Synthesis, Structure, and Electronic Properties.
Authors of publication	Baert, François; Cabanetos, Clément; Allain, Magali; Silvestre, Virginie; Leriche, Philippe; Blanchard, Philippe
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1582 - 1585
a	9.1174 ± 0.0002 Å
b	11.1302 ± 0.0003 Å
c	12.8185 ± 0.0003 Å
α	102.653 ± 0.002°
β	96.246 ± 0.002°
γ	95.869 ± 0.002°
Cell volume	1250.97 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
181384 (current)	2016-04-04	cif/ Adding structures of 1542994 via cif-deposit CGI script.	1542994.cif