Crystallography Open Database

Information card for entry 7223737

Preview

Coordinates	7223737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Hg I2 N6
Calculated formula	C26 H20 Hg I2 N6
SMILES	[Hg]1(I)([n]2ccccc2C=[N]1/N=C(c1ccccc1)\C(c1ccccc1)=N/N=C/c1ccccn1)I
Title of publication	Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)
Authors of publication	Mahmoudi, Ghodrat; Castiñeiras, Alfonso; Garczarek, Piotr; Bauzá, Antonio; Rheingold, Arnold L.; Kinzhybalo, Vasyl; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1009
a	9.7571 ± 0.0006 Å
b	11.5338 ± 0.0008 Å
c	14.2949 ± 0.0012 Å
α	68.98 ± 0.004°
β	83.774 ± 0.004°
γ	68.968 ± 0.003°
Cell volume	1401.23 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1169
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2389
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175960 (current)	2016-02-05	cif/ Updating files of 7223734, 7223735, 7223736, 7223737, 7223738, 7223739, 7223740, 7223741 Original log message: Adding full bibliography for 7223734--7223741.cif.	7223737.cif
173543	2016-01-06	cif/ Adding structures of 7223734, 7223735, 7223736, 7223737, 7223738, 7223739, 7223740, 7223741 via cif-deposit CGI script.	7223737.cif