Crystallography Open Database

Information card for entry 4118193

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Structure parameters

Common name	PSF-IV-271
Chemical name	hartwig07
Formula	C25 H46 Cu F3 N4 O4 S
Calculated formula	C25 H46 Cu F3 N4 O4 S
SMILES	C(C(C)(C)C)#[N][Cu]([N]#CC(C)(C)C)([N]#CC(C)(C)C)[N]#CC(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(C)OCC
Title of publication	Copper-Mediated Fluorination of Aryl Iodides
Authors of publication	Patrick S. Fier; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10795 - 10798
a	12.965 ± 0.004 Å
b	11.375 ± 0.003 Å
c	22.117 ± 0.007 Å
α	90°
β	91.863 ± 0.014°
γ	90°
Cell volume	3260 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118193.cif
204147	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4118193.cif
178952	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/81.	4118193.cif
75714	2013-03-12	cif/ Adding structures of 4118193 via cif-deposit CGI script.	4118193.cif