Crystallography Open Database

Information card for entry 1508957

Preview

Coordinates	1508957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl Hg N O3
Calculated formula	C13 H13.5 Cl Hg N O3
Title of publication	Hg(II)-Mediated Intramolecular Cyclization Reaction in Aqueous Media and Its Application as Hg(II) Selective Indicator.
Authors of publication	Atta, Ananta Kumar; Kim, Seul-Bi; Heo, Jungseok; Cho, Dong-Gyu
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	1072 - 1075
a	6.9888 ± 0.0001 Å
b	10.8795 ± 0.0002 Å
c	19.1331 ± 0.0004 Å
α	92.887 ± 0.001°
β	91.033 ± 0.001°
γ	90.132 ± 0.001°
Cell volume	1452.69 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508957.cif
75513	2013-03-10	cif/ Adding structures of 1508957 via cif-deposit CGI script.	1508957.cif