Crystallography Open Database

Information card for entry 2021665

2021664 << 2021665 >> 2021666

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Structure parameters

Chemical name	Dichlorido(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)mercury(II)
Formula	C16 H14 Cl2 Hg N4 O2 S
Calculated formula	C16 H14 Cl2 Hg N4 O2 S
SMILES	[Hg]1(Cl)(Cl)[n]2ccccc2c2[n]1nc(SCC(=O)OC)n2c1ccccc1
Title of publication	Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
Authors of publication	Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	8.5198 ± 0.0003 Å
b	9.4709 ± 0.0003 Å
c	13.9682 ± 0.0007 Å
α	105.05 ± 0.003°
β	95.083 ± 0.003°
γ	115.081 ± 0.002°
Cell volume	960.04 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
215867 (current)	2019-06-12	cif/ hkl/ Adding structures of 2021662, 2021663, 2021664, 2021665 via cif-deposit CGI script.	2021665.cif 2021665.hkl