Crystallography Open Database

Information card for entry 7223736

Preview

Coordinates	7223736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 Br2 Hg N5 O
Calculated formula	C34 H25 Br2 Hg N5 O
SMILES	Br[Hg]1(Br)[n]2ccccc2C=[N]1/N=C(c1ccccc1)\C(c1ccccc1)=N/N=C(/c1ccccc1)C(=O)c1ccccc1
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	9.3733 ± 0.0007 Å
b	35.998 ± 0.002 Å
c	9.8847 ± 0.0006 Å
α	90°
β	104.978 ± 0.007°
γ	90°
Cell volume	3222 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0402
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	0.681
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
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.	7223736.cif
173543	2016-01-06	cif/ Adding structures of 7223734, 7223735, 7223736, 7223737, 7223738, 7223739, 7223740, 7223741 via cif-deposit CGI script.	7223736.cif