Crystallography Open Database

Information card for entry 4516550

Preview

Coordinates	4516550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cl2 Cu4 N8 O12
Calculated formula	C22 H30 Cl2 Cu4 N8 O12
SMILES	c1cc[n]2n1[Cu]1([n]3ccc[nH]3)([O]3CC(=O)O[Cu]23[O]=C(O[Cu]2(n3ccc[n]3[Cu]3([O]2CC(=O)O3)[O]=C(O1)CCl)([n]1ccc[nH]1)[OH]C)CCl)[OH]C
Title of publication	Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction
Authors of publication	Carlotto, Silvia; Casarin, Maurizio; Lanza, Arianna; Nestola, Fabrizio; Pandolfo, Luciano; Pettinari, Claudio; Scatena, Rebecca
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5910
a	8.49653 ± 0.00009 Å
b	16.08972 ± 0.00015 Å
c	12.88024 ± 0.00014 Å
α	90°
β	109.025 ± 0.0012°
γ	90°
Cell volume	1664.63 ± 0.03 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
231375 (current)	2019-11-22	cif/ Adding structures of 4516550 via cif-deposit CGI script.	4516550.cif