Crystallography Open Database

Information card for entry 4517539

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Structure parameters

Formula	C17 H14 F3 N O2
Calculated formula	C17 H14 F3 N O2
SMILES	FC(F)(F)c1cc(C/N=C/c2c(O)c(cc(c2)C)C=O)ccc1
Title of publication	Study on the Magneto-Structural Correlation of a New Dinuclear Cobalt(II) Complex with Double μ-Phenoxo Bridges.
Authors of publication	Song, Xiao-Jiao; Xue, Xiao-Ming
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	14
Pages of publication	8347 - 8354
a	4.42 ± 0.002 Å
b	43.948 ± 0.009 Å
c	7.635 ± 0.002 Å
α	90°
β	97.64 ± 0.03°
γ	90°
Cell volume	1469.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517539.cif
251426	2020-05-04	cif/ Updating files of 4517538, 4517539 Original log message: Adding full bibliography for 4517538--4517539.cif.	4517539.cif
249967	2020-04-03	cif/ Adding structures of 4517539 via cif-deposit CGI script.	4517539.cif