Crystallography Open Database

Information card for entry 4109376

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Structure parameters

Formula	C26 H28 Cl2 Hg N6 O8
Calculated formula	C26 H28 Cl2 Hg N6 O8
SMILES	[Hg]12345[N](Cc6[n]2cccc6)(Cc2[n]3cccc2)CC[N]1(Cc1[n]4cccc1)Cc1[n]5cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Turn-On and Ratiometric Mercury Sensing in Water with a Red-Emitting Probe
Authors of publication	Elizabeth M. Nolan; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5910 - 5918
a	9.554 ± 0.004 Å
b	21.121 ± 0.008 Å
c	14.52 ± 0.006 Å
α	90°
β	103.265 ± 0.007°
γ	90°
Cell volume	2852 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109376.cif
178839	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109376.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109376.cif
58142	2012-05-25	cif/ Adding structures of 4109376 via cif-deposit CGI script.	4109376.cif