Crystallography Open Database

Information card for entry 4339929

Preview

Structure parameters

Formula	C17 H18 Cu2 F3 N4 O5 S
Calculated formula	C17 H18 Cu2 F3 N4 O5 S
SMILES	[Cu]123[Cu]4(OC(=[N]3Cc3[n]2cccc3)C)[n]2ccccc2C[N]4=C(O1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds.
Authors of publication	Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6831 - 6833
a	27.741 ± 0.006 Å
b	11.365 ± 0.002 Å
c	13.468 ± 0.003 Å
α	90°
β	102.735 ± 0.002°
γ	90°
Cell volume	4141.7 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1174
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339929.cif
179502	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/99.	4339929.cif
117622	2014-06-15	cif/ Adding structures of 4339929, 4339930, 4339931 via cif-deposit CGI script.	4339929.cif