Crystallography Open Database

Information card for entry 2243973

Preview

Coordinates	2243973.cif
Structure factors	2243973.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[acetatochloridozinc(II)]-μ-(5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine] monohydrate]
Formula	C17 H20 Cl N5 O4 Zn
Calculated formula	C17 H20 Cl N5 O4 Zn
Title of publication	The first coordination complex of (5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine with zinc(II) acetate-chloride
Authors of publication	Shyshkina, Mariia O.; Shishkina, Svitlana V.; Ostras, Konstantin S.; Gorobets, Nikolay Yu.; Chebanov, Valentyn A.; Desenko, Sergey M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	12
Pages of publication	1323 - 1326
a	10.6267 ± 0.0004 Å
b	12.8015 ± 0.0005 Å
c	15.1646 ± 0.0007 Å
α	90°
β	104.788 ± 0.004°
γ	90°
Cell volume	1994.63 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0749
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
271895 (current)	2022-01-07	cif/ hkl/ Adding structures of 2243973 via cif-deposit CGI script.	2243973.cif 2243973.hkl