Crystallography Open Database

Information card for entry 2022624

2022623 << 2022624 >> 2022625

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Structure parameters

Chemical name	4-Carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate
Formula	C14 H14 Cl N3 O4
Calculated formula	C14 H14 Cl N3 O4
SMILES	[Cl-].OC(=O)c1cc([nH+]c2ccccc12)c1nccnc1.O.O
Title of publication	A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i> solvothermal synthesis: structural features and magnetic properties
Authors of publication	Kochel, Andrzej; Hołyńska, Małgorzata; Twaróg, Kamil; Jezierska, Aneta; Panek, Jarosław J.; Wojaczyński, Jacek
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	7
a	23.7648 ± 0.0005 Å
b	8.5785 ± 0.0002 Å
c	6.9373 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1414.28 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276307 (current)	2022-06-28	cif/ hkl/ Adding structures of 2022624, 2022625 via cif-deposit CGI script.	2022624.cif 2022624.hkl