Crystallography Open Database

Information card for entry 4308860

Preview

Coordinates	4308860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Hg N2 O2 S2
Calculated formula	C22 H28 Hg N2 O2 S2
SMILES	[Hg]1(Sc2ccccc2C(=[O]1)NC(C)(C)C)Sc1ccccc1C(=O)NC(C)(C)C
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	10.943 ± 0.004 Å
b	15.062 ± 0.005 Å
c	17.238 ± 0.007 Å
α	82.15 ± 0.03°
β	86.89 ± 0.03°
γ	85.89 ± 0.03°
Cell volume	2804.5 ± 1.8 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	0.1804
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4308860.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308860.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308860.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).	4308860.cif