Crystallography Open Database

Information card for entry 4327635

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Structure parameters

Common name	6
Formula	C18 H24 Cu F12 N4 P2
Calculated formula	C18 H24 Cu F12 N4 P2
SMILES	[Cu]123([N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1)([F][P](F)(F)(F)(F)F)[F][P](F)(F)(F)(F)F
Title of publication	Copper(II) Complexes of Pyridyl-Appended Diazacycloalkanes: Synthesis, Characterization, and Application to Catalytic Olefin Aziridination
Authors of publication	Jason A. Halfen; Joseph M. Uhan; Derek C. Fox; Mark P. Mehn; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4913 - 4920
a	14.416 ± 0.004 Å
b	15.284 ± 0.001 Å
c	11.161 ± 0.002 Å
α	90°
β	99.09 ± 0.03°
γ	90°
Cell volume	2428.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327635.cif
179379	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327635.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327635.cif
61467	2012-07-04	cif/ Adding structures of 4327635 via cif-deposit CGI script.	4327635.cif