Crystallography Open Database

Information card for entry 7006352

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Structure parameters

Formula	C68 H38 Cl6 F12 Mn N4 O4 S2
Calculated formula	C68 H38 Cl6 F12 Mn N4 O4 S2
SMILES	FC(F)(F)C1=[O][Mn]2([n]3ccc(S[N]c4c(cc(cc4c4ccc(Cl)cc4)c4ccc(cc4)Cl)c4ccc(cc4)Cl)cc3)([n]3ccc(S[N]c4c(cc(cc4c4ccc(cc4)Cl)c4ccc(cc4)Cl)c4ccc(cc4)Cl)cc3)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)OC(=C1)C(F)(F)F
Title of publication	Syntheses and magnetic properties of Cu(II)(hfac)2 and Mn(II)(hfac)2 complexes of 4-pyridyl-substituted thioaminyl radicals.
Authors of publication	Miura, Yozo; Kato, Ikumi; Teki, Yoshio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	7
Pages of publication	961 - 966
a	19.95 ± 0.002 Å
b	6.1 ± 0.0004 Å
c	29.27 ± 0.003 Å
α	90°
β	111.16 ± 0.004°
γ	90°
Cell volume	3321.8 ± 0.5 Å³
Cell temperature	223.2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7006352.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7006352.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006352.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006352.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006352.cif