Crystallography Open Database

Information card for entry 2311877

Preview

Coordinates	2311877.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-\ triazole-κ^2^<i>N</i>^3^,<i>N</i>^4^]bis(nitrato-κ<i>O</i>)cadmium(II)
Formula	C28 H24 Cd N10 O6
Calculated formula	C28 H24 Cd N10 O6
SMILES	c1(c2ccc(C)cc2)[nH]nc2c3cccc[n]3[Cd]3([n]12)(ON(=O)=O)([n]1c(c2n[nH]c(c4ccc(C)cc4)[n]32)cccc1)ON(=O)=O
Title of publication	Synthesis, crystal structures and luminescence properties of seven mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes with 5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole.
Authors of publication	Liu, Feng Yi; Zhou, Dong Mei; Zhao, Xiao Lan; Kou, Jun Feng
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	382 - 392
a	17.113 ± 0.003 Å
b	12.603 ± 0.003 Å
c	14.708 ± 0.003 Å
α	90°
β	115.8 ± 0.03°
γ	90°
Cell volume	2855.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
246149 (current)	2019-12-26	cif/ Adding structures of 2311873, 2311874, 2311875, 2311876, 2311877, 2311878, 2311879 via cif-deposit CGI script.	2311877.cif