Crystallography Open Database

Information card for entry 7225007

Preview

Coordinates	7225007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 Cd I2 N4 O3
Calculated formula	C15 H20 Cd I2 N4 O3
SMILES	I[Cd]12(I)[O]=C(N[N]1=C(c1[n]2cccc1)C)c1ccncc1.OC.OC
Title of publication	Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand
Authors of publication	Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Lipkowski, Janusz; White, Jonathan M.; Waterman, Rory; García-Granda, Santiago; Zangrando, Ennio; Bauzá, Antonio; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	4587
a	8.874 ± 0.003 Å
b	15.738 ± 0.005 Å
c	15.117 ± 0.007 Å
α	90°
β	95.4 ± 0.02°
γ	90°
Cell volume	2101.9 ± 1.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
185225 (current)	2016-08-07	cif/ Updating files of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 Original log message: Adding full bibliography for 7225002--7225008.cif.	7225007.cif
182333	2016-04-28	cif/ Adding structures of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 via cif-deposit CGI script.	7225007.cif