Crystallography Open Database

Information card for entry 8105833

Preview

Coordinates	8105833.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	aquabis(3-acetyl-4-hydroxycoumarino)zinc(II) monohydrate
Chemical name	aquabis(3-acetyl-2-oxo-2H-chromen-4-olate)zinc(II) monohydrate
Formula	C22 H18 O10 Zn
Calculated formula	C22 H18 O10 Zn
SMILES	[Zn]12([OH2])([O]=C(c3c(=O)oc4c(c3O1)cccc4)C)[O]=C(c1c(=O)oc3c(c1O2)cccc3)C.O
Title of publication	The crystal structure of aqua-bis(3-acetyl-2-oxo-2H-chromen-4-olato-κ2 O,O′)zinc(II) monohydrate, C22H18O10Zn
Authors of publication	Ristić, Milenko N.; Rodić, Marko V.; Radulović, Niko S.; Dekić, Biljana R.; Dekić, Vidoslav S.; Ristić, Novica R.; Gurešić, Dejan M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	729 - 731
a	7.9616 ± 0.0003 Å
b	9.5386 ± 0.0003 Å
c	14.2569 ± 0.0004 Å
α	81.713 ± 0.003°
β	82.724 ± 0.003°
γ	73.103 ± 0.003°
Cell volume	1021.03 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0243
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
278076 (current)	2022-09-22	cif/ Adding structures of 8105833 via cif-deposit CGI script.	8105833.cif