Crystallography Open Database

Information card for entry 7214772

Preview

Coordinates	7214772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl2 Hg N6 O4
Calculated formula	C24 H22 Cl2 Hg N6 O4
SMILES	COc1ccccc1NC(=O)c1nccnc1.Cl[Hg]Cl.COc1ccccc1NC(=O)c1nccnc1
Title of publication	Influence of ligand substituent on structural assembly and coordination geometry
Authors of publication	Khavasi, Hamid Reza; Barforoush, Maryam Mehdizadeh; Fard, Mahmood Azizpoor
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	21
Pages of publication	7236
a	6.7123 ± 0.0006 Å
b	13.9195 ± 0.0017 Å
c	26.783 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2502.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	7214772.cif
110967	2014-04-20	cif/ Adding structures of 7214771, 7214772, 7214773, 7214774, 7214775, 7214776 via cif-deposit CGI script.	7214772.cif