Crystallography Open Database

Information card for entry 4328056

Preview

Coordinates	4328056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 Hg N3 O6 Se3
Calculated formula	C24 H27 Hg N3 O6 Se3
SMILES	c1(ccccc1)[Se]1CC[N]23CC[Se](c4ccccc4)[Hg]13(ON(=O)=O)[Se](c1ccccc1)CC2.N(=O)(=O)[O-]
Title of publication	An Organoselenium-Based Highly Sensitive and Selective Fluorescent "Turn-On" Probe for the Hg2+ Ion
Authors of publication	Abhishek Kumar; Jai Deo Singh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	772 - 774
a	8.66 ± 0.0011 Å
b	10.7859 ± 0.0014 Å
c	29.91 ± 0.004 Å
α	90°
β	97.534 ± 0.002°
γ	90°
Cell volume	2769.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0725
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179383 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328056.cif
77000	2013-03-22	cif/ Adding structures of 4328056 via cif-deposit CGI script.	4328056.cif