Crystallography Open Database

Information card for entry 7056443

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Coordinates	7056443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Cu N4 O7
Calculated formula	C12 H18 Cu N4 O7
SMILES	[Cu]123(OC(=O)c4[n]2n(c(c4)C)CCn2[n]3c(C(=O)O1)cc2C)[OH2].O.O
Title of publication	Crystal engineering of a series of complexes and coordination polymers based on pyrazole-carboxylic acid ligands
Authors of publication	Radi, Smaail; El-Massaoudi, Mohamed; Benaissa, Houria; Adarsh, N. N.; Ferbinteanu, Marilena; Devlin, Eamonn; Sanakis, Yiannis; Garcia, Yann
Journal of publication	New J. Chem.
Year of publication	2017
a	8.9476 Å
b	9.2599 ± 0.0001 Å
c	10.2507 ± 0.0002 Å
α	88.279 ± 0.005°
β	74.957 ± 0.005°
γ	72.294 ± 0.004°
Cell volume	780.25 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0441
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198778 (current)	2017-07-18	cif/ Adding structures of 7056441, 7056442, 7056443, 7056444, 7056445 via cif-deposit CGI script.	7056443.cif