Crystallography Open Database

Information card for entry 4107727

Preview

Coordinates	4107727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H21 B Cl4 Cu F20 N4
Calculated formula	C44 H21 B Cl4 Cu F20 N4
SMILES	[Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)C.[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.C(Cl)(Cl)Cl
Title of publication	Suggestion of an Organometallic Intermediate in an Intramolecular Dechlorination Reaction Involving Copper(I) and a ArCH2Cl Moiety
Authors of publication	Debabrata Maiti; Amy A. Narducci Sarjeant; Shinobu Itoh; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5644 - 5645
a	12.7444 ± 0.0019 Å
b	12.953 ± 0.002 Å
c	14.82 ± 0.003 Å
α	64.73 ± 0.02°
β	84.485 ± 0.015°
γ	83.126 ± 0.013°
Cell volume	2193.7 ± 0.7 Å³
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
178823 (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 4/10/77.	4107727.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107727.cif
55876	2012-05-07	cif/ Adding structures of 4107727 via cif-deposit CGI script.	4107727.cif