Crystallography Open Database

Information card for entry 4101780

Preview

Coordinates	4101780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 B Hg N7 O S4
Calculated formula	C29 H42 B Hg N7 O S4
SMILES	[Hg]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)cc[n]3C(C)(C)C)SCC(=O)Nc1ccccc1
Title of publication	On the Chalcogenophilicity of Mercury: Evidence for a Strong Hg-Se Bond in [TmBut]HgSePh and Its Relevance to the Toxicity of Mercury
Authors of publication	Jonathan G. Melnick; Kevin Yurkerwich; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	647 - 655
a	10.5185 ± 0.0004 Å
b	10.3824 ± 0.0005 Å
c	31.1766 ± 0.0014 Å
α	90°
β	90.055 ± 0.001°
γ	90°
Cell volume	3404.7 ± 0.3 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	7
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	0.0434
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178763 (current)	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 4/10/17.	4101780.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101780.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101780.cif
24598	2011-09-06	../uploads/cif-deposit/cod/cif Adding structures of 4101780 via cif-deposit CGI script.	4101780.cif