Crystallography Open Database

Information card for entry 2311528

Preview

Structure parameters

Chemical name	Aqua(1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) dihydrate
Formula	C10 H13 Cu N3 O7
Calculated formula	C10 H13 Cu N3 O7
SMILES	[Cu]12([n]3c(cccc3C(=O)O2)C(=O)O1)([n]1[nH]ccc1)[OH2].O.O
Title of publication	Crystal structure of aqua-(1<i>H</i>-pyrazole-κ<i>N</i><sup>2</sup>)(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)copper(II) dihydrate.
Authors of publication	Kim, Daeyoung; Kang, Sung Kwon
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1875 - 1877
a	5.2171 ± 0.0009 Å
b	8.9249 ± 0.0016 Å
c	15.309 ± 0.003 Å
α	105.289 ± 0.008°
β	94.523 ± 0.008°
γ	93.295 ± 0.009°
Cell volume	683.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311528.cif
245959	2019-12-25	cif/ Adding structures of 2311528 via cif-deposit CGI script.	2311528.cif