Crystallography Open Database

Information card for entry 7708165

Preview

Coordinates	7708165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O4
Calculated formula	C20 H14 O4
SMILES	O(C)C(=O)c1ccc(C#CC#Cc2ccc(C(=O)OC)cc2)cc1
Title of publication	Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(ii) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate
Authors of publication	Matos, Catiúcia R. M. O.; Sarmiento, Charlie V.; C. Silva, Henrique; Ferreira, Glaucio B.; Guedes, Guilherme P.; Nunes, Wallace C.; Ronconi, Célia M.
Journal of publication	Dalton Transactions
Year of publication	2021
a	7.0604 ± 0.0004 Å
b	10.6647 ± 0.0007 Å
c	11.8334 ± 0.0007 Å
α	75.773 ± 0.003°
β	73.159 ± 0.002°
γ	74.351 ± 0.003°
Cell volume	807.5 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
268372 (current)	2021-09-03	cif/ Adding structures of 7708165, 7708166 via cif-deposit CGI script.	7708165.cif