Crystallography Open Database

Information card for entry 1504898

Preview

Coordinates	1504898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl2 N6 Zn
Calculated formula	C18 H18 Cl2 N6 Zn
SMILES	[Zn](Cl)(Cl)([n]1c2nc(ccc2ccc1N)C)[n]1c2nc(C)ccc2ccc1N
Title of publication	A 1,8-naphthyridine-based fluorescent chemodosimeter for the rapid detection of Zn2+ and Cu2+.
Authors of publication	Yu, Ming-Ming; Li, Zhan-Xian; Wei, Liu-He; Wei, Dong-Hui; Tang, Ming-Sheng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5115 - 5118
a	9.4137 ± 0.0019 Å
b	13.961 ± 0.003 Å
c	16.64 ± 0.003 Å
α	90.71 ± 0.02°
β	99.74 ± 0.03°
γ	109.21 ± 0.03°
Cell volume	2029.9 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0816
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504898.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504898.cif
42443	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504897, 1504898 via cif-deposit CGI script.	1504898.cif