Crystallography Open Database

Information card for entry 4327632

Preview

Coordinates	4327632.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3
Formula	C18 H24 Cl2 Cu N4 O8
Calculated formula	C18 H24 Cl2 Cu N4 O8
SMILES	[Cu]123([N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
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	14.143 ± 0.003 Å
b	17.302 ± 0.002 Å
c	17.97 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4397.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1393
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179379 (current)	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.	4327632.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327632.cif
61464	2012-07-04	cif/ Adding structures of 4327632 via cif-deposit CGI script.	4327632.cif