Crystallography Open Database

Information card for entry 7218982

Preview

Coordinates	7218982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cl3 N5 S
Calculated formula	C40 H32 Cl3 N5 S
SMILES	c1ccc2c3c(c4cccnc4c2n1)nc(c1ccc(c2ccc(cc2)N(c2ccccc2)c2ccccc2)s1)n3CCCC.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	21.9934 ± 0.0017 Å
b	9.0584 ± 0.0007 Å
c	19.52 ± 0.0015 Å
α	90°
β	112.815 ± 0.001°
γ	90°
Cell volume	3584.6 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.1288
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180520 (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 7/21/89.	7218982.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.	7218982.cif