Crystallography Open Database

Information card for entry 4517538

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Structure parameters

Formula	C44 H42 Co2 F6 N2 O9
Calculated formula	C44 H42 Co2 F6 N2 O9
SMILES	[Co]123([O]4[Co]56([O]1c1c(cc(cc1C=O)C)C=[N]6Cc1cc(C(F)(F)F)ccc1)([O]=C(C=C(O5)C)C)[O]=Cc1c4c(C=[N]3Cc3cc(ccc3)C(F)(F)F)cc(c1)C)([O]=C(C=C(O2)C)C)[OH2]
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	28.201 ± 0.009 Å
b	14.449 ± 0.004 Å
c	20.928 ± 0.008 Å
α	90°
β	91.058 ± 0.016°
γ	90°
Cell volume	8526 ± 5 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	4517538.cif
251426	2020-05-04	cif/ Updating files of 4517538, 4517539 Original log message: Adding full bibliography for 4517538--4517539.cif.	4517538.cif
249966	2020-04-03	cif/ Adding structures of 4517538 via cif-deposit CGI script.	4517538.cif