Crystallography Open Database

Information card for entry 2005188

2005187 << 2005188 >> 2005189

Preview

Coordinates	2005188.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa- 1(22),18,20-trien-23-one HgCl~2~ complex
Formula	C17 H24 Cl2 Hg O5 S2
Calculated formula	C17 H24 Cl2 Hg O5 S2
SMILES	[Hg](Cl)Cl.S1C2=CC=CC=C(SCCOCCOCCOCCOCC1)C2=O
Title of publication	Preferential Coordination of Mercury(II) to Oxygen over Sulfur Atoms in a Tropone-Attached Dithiocrown Ether
Authors of publication	Kubo, K.; Mori, A.; Kato, N.; Takeshita, H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1656 - 1658
a	18.749 ± 0.004 Å
b	8.025 ± 0.002 Å
c	15.115 ± 0.003 Å
α	90°
β	95.84 ± 0.02°
γ	90°
Cell volume	2262.4 ± 0.9 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0777
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections	0.1909
Weighted residual factors for significantly intense reflections	0.16
Goodness-of-fit parameter for all reflections	1.136
Goodness-of-fit parameter for significantly intense reflections	1.119
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.