Crystallography Open Database

Information card for entry 2020846

2020845 << 2020846 >> 2020847

Preview

Coordinates	2020846.cif
Structure factors	2020846.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(dicyanamido-κ<i>N</i>^1^)cadmium(II)
Formula	C28 H20 Cd N18
Calculated formula	C28 H20 Cd N18
SMILES	[Cd]12([n]3nc(n(N)c3c3[n]1cccc3)c1ncccc1)(N=C=NC#N)([n]1nc(n(N)c1c1[n]2cccc1)c1ncccc1)N=C=NC#N
Title of publication	Three zinc(II) and cadmium(II) complexes containing 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands: synthesis, molecular and supramolecular structures, and photoluminescence properties
Authors of publication	Setifi, Zouaoui; Zambon, Daniel; Setifi, Fatima; El-Ghozzi, Malika; Mahiou, Rachid; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	9
a	8.7209 ± 0.0004 Å
b	8.7949 ± 0.0004 Å
c	10.349 ± 0.0004 Å
α	91.966 ± 0.002°
β	94.945 ± 0.002°
γ	112.682 ± 0.002°
Cell volume	727.67 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199636 (current)	2017-08-08	cif/ hkl/ Adding structures of 2020845, 2020846, 2020847 via cif-deposit CGI script.	2020846.cif 2020846.hkl