Crystallography Open Database

Information card for entry 4109463

Preview

Coordinates	4109463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H21 B Cl Cu F20 N5
Calculated formula	C43 H21 B Cl Cu F20 N5
SMILES	[Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(NC)ccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Copper(II)-Hydroperoxo Complex Induced Oxidative N-Dealkylation Chemistry
Authors of publication	Debabrata Maiti; Amy A. Narducci Sarjeant; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6720 - 6721
a	11.4124 ± 0.0002 Å
b	18.2874 ± 0.0003 Å
c	20.1532 ± 0.0003 Å
α	90°
β	97.804 ± 0.001°
γ	90°
Cell volume	4167.08 ± 0.12 Å³
Ambient diffraction temperature	110 K
Number of distinct elements	7
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	0.0585
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109463.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109463.cif
58237	2012-05-25	cif/ Adding structures of 4109463 via cif-deposit CGI script.	4109463.cif