Crystallography Open Database

Information card for entry 4027115

Preview

Coordinates	4027115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Cl Cu N4 O4
Calculated formula	C8 Cl Cu N4 O4
SMILES	[Cu]([N]#CC)([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Cu(ClO4)2-Mediated Arene C-H Bond Halogenations of Azacalixaromatics Using Alkali Metal Halides as Halogen Sources
Authors of publication	Bo Yao; Zu-Li Wang; Hu Zhang; De-Xian Wang; Liang Zhao; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3336 - 3340
a	23.957 ± 0.005 Å
b	8.3528 ± 0.0017 Å
c	20.444 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4091 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027115.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4027115.cif
81183	2013-04-14	cif/ Adding structures of 4027115 via cif-deposit CGI script.	4027115.cif