Crystallography Open Database

Information card for entry 4308861

Preview

Coordinates	4308861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Hg N2 O2 S2
Calculated formula	C16 H16 Hg N2 O2 S2
SMILES	O=C(NC)c1c(S[Hg]Sc2ccccc2C(=O)NC)cccc1
Title of publication	Relation between Intramolecular NH...S Hydrogen Bonds and Coordination Number in Mercury(II) Complexes with Carbamoylbenzenethiol Derivatives
Authors of publication	Masahiro Kato; Kazunori Kojima; Taka-aki Okamura; Hitoshi Yamamoto; Takeshi Yamamura; Norikazu Ueyama
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4037 - 4044
a	21.993 ± 0.005 Å
b	9.173 ± 0.005 Å
c	8.95 ± 0.005 Å
α	90°
β	104.09 ± 0.03°
γ	90°
Cell volume	1751.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179126 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/88.	4308861.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308861.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308861.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308861.cif