Crystallography Open Database

Information card for entry 1514919

Preview

Coordinates	1514919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N3 S
Calculated formula	C18 H13 N3 S
SMILES	c1ccc([C@@H]2Nc3ccccc3c3nc4ccccc4n23)s1
Title of publication	A ratiometric fluorescent chemosensor for iron: discrimination of Fe2+ and Fe3+ and living cell application.
Authors of publication	Sen, Supriti; Sarkar, Sandipan; Chattopadhyay, Basab; Moirangthem, Anuradha; Basu, Anupam; Dhara, Koushik; Chattopadhyay, Pabitra
Journal of publication	The Analyst
Year of publication	2012
Journal volume	137
Journal issue	14
Pages of publication	3335 - 3342
a	8.3875 ± 0.0006 Å
b	12.9511 ± 0.0008 Å
c	13.3838 ± 0.0009 Å
α	90°
β	98.248 ± 0.006°
γ	90°
Cell volume	1438.81 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.68
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514919.cif
110782	2014-04-20	cif/ Adding structures of 1514919 via cif-deposit CGI script.	1514919.cif