Crystallography Open Database

Information card for entry 7214771

Preview

Coordinates	7214771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Hg I2 N3 O2
Calculated formula	C12 H11 Hg I2 N3 O2
SMILES	I[Hg](I)[n]1cc(C(=O)Nc2c(cccc2)OC)ncc1
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	6.9418 ± 0.0011 Å
b	7.9241 ± 0.0011 Å
c	16.6673 ± 0.0019 Å
α	82.282 ± 0.01°
β	82.029 ± 0.011°
γ	66.661 ± 0.011°
Cell volume	830.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0738
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7214771.cif
180478	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47.	7214771.cif
110967	2014-04-20	cif/ Adding structures of 7214771, 7214772, 7214773, 7214774, 7214775, 7214776 via cif-deposit CGI script.	7214771.cif