Crystallography Open Database

Information card for entry 4304538

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Coordinates	4304538.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(PPh4)2[Hg{S2-3,6-(t-BuCONH)2C6H2}2]-1/2(CH3CN)
Formula	C81 H85.5 Hg N4.5 O4 P2 S4
Calculated formula	C81 H85.5 Hg N4.5 O4 P2 S4
Title of publication	Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular NH...S Hydrogen Bonds
Authors of publication	Koji Baba; Taka-aki Okamura; Hitoshi Yamamoto; Tetsuo Yamamoto; Norikazu Ueyama
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2837 - 2848
a	17.1067 ± 0.0006 Å
b	19.667 ± 0.0008 Å
c	22.3867 ± 0.001 Å
α	90°
β	94.132 ± 0.001°
γ	90°
Cell volume	7512.1 ± 0.5 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	7
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	0.0872
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4304538.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304538.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304538.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304538.cif