Crystallography Open Database

Information card for entry 8104795

Preview

Coordinates	8104795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl2 Hg N10
Calculated formula	C22 H22 Cl2 Hg N10
SMILES	[Hg](Cl)(Cl)([n]1ccn(c1C)Cn1nnc2c1cccc2)[n]1ccn(c1C)Cn1nnc2c1cccc2
Title of publication	Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-(2-methyl-imidazol)}di-chloridomercury(II), [Hg(C11H11N5)2Cl2], C22H22N10Cl2Hg
Authors of publication	Yang, Hai-Yan; Zhao, Yao-Min; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua; He, Fang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	663 - 665
a	8.2034 ± 0.0004 Å
b	12.7859 ± 0.0007 Å
c	13.5026 ± 0.0007 Å
α	66.069 ± 0.005°
β	79.964 ± 0.004°
γ	84.465 ± 0.004°
Cell volume	1274.18 ± 0.13 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
273795 (current)	2022-03-18	cif/ Adding structures of 8104795 via cif-deposit CGI script.	8104795.cif