Crystallography Open Database

Information card for entry 7029379

Preview

Coordinates	7029379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Hg I2 N6 O2
Calculated formula	C30 H22 Hg I2 N6 O2
SMILES	c1cncc(C(=O)Nc2cc3ccccc3cc2)n1.I[Hg]I.c1cncc(C(=O)Nc2cc3ccccc3cc2)n1
Title of publication	Effect of robust π-π stacking synthon on the formation of mercury coordination compounds; an unusual pseudo-square planar geometry.
Authors of publication	Khavasi, Hamid Reza; Mir Mohammad Sadegh, Bahareh
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5564 - 5573
a	29.313 ± 0.003 Å
b	6.8788 ± 0.0004 Å
c	15.5479 ± 0.0012 Å
α	90°
β	111.401 ± 0.007°
γ	90°
Cell volume	2918.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0915
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7029379.cif
107138	2014-03-18	cif/ Adding structures of 7029377, 7029378, 7029379, 7029380 via cif-deposit CGI script.	7029379.cif