Crystallography Open Database

Information card for entry 2243417

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Structure parameters

Chemical name	Poly[aquahemi[μ~2~-3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine](μ~3~-sulfato)cadmium(II)]
Formula	C5 H6 Cd N4 O5 S
Calculated formula	C5 H6 Cd N4 O5 S
Title of publication	Crystal structure of a cadmium sulfate coordination polymer based on the 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine ligand
Authors of publication	Jiajaroen, Suwadee; Chainok, Kittipong
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	958 - 961
a	9.3 ± 0.0003 Å
b	7.9798 ± 0.0002 Å
c	13.2586 ± 0.0004 Å
α	90°
β	106.872 ± 0.001°
γ	90°
Cell volume	941.6 ± 0.05 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0144
Residual factor for significantly intense reflections	0.0144
Weighted residual factors for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252485 (current)	2020-05-30	cif/ hkl/ Adding structures of 2243417 via cif-deposit CGI script.	2243417.cif 2243417.hkl