Crystallography Open Database

Information card for entry 7218977

Preview

Structure parameters

Formula	C21 H15 Cl3 N4 S
Calculated formula	C21 H15 Cl3 N4 S
SMILES	c1ccc2c3c(c4cccnc4c2n1)nc(c1cccs1)n3CC=C.C(Cl)(Cl)Cl
Title of publication	Simultaneous enhancement of fluorescence and solubility by N-alkylation and functionalization of 2-(2-thienyl)imidazo[4,5-f][1,10]-phenanthroline with heterocyclic bridges
Authors of publication	Peng, Yu-Xin; Wang, Na; Dai, Yuan; Hu, Bin; Ma, Bin Bin; Huang, Wei
Journal of publication	RSC Adv.
Year of publication	2014
a	9.1564 ± 0.0005 Å
b	10.8019 ± 0.0006 Å
c	12.548 ± 0.0006 Å
α	72.798 ± 0.001°
β	69.284 ± 0.001°
γ	67.728 ± 0.001°
Cell volume	1055.33 ± 0.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218977.cif
180520	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 7/21/89.	7218977.cif
128044	2014-12-02	cif/ Adding structures of 7218977, 7218978, 7218979, 7218980, 7218981, 7218982, 7218983, 7218984, 7218985, 7218986, 7218987, 7218988 via cif-deposit CGI script.	7218977.cif