Crystallography Open Database

Information card for entry 4072352

Preview

Coordinates	4072352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Cu2 F6 N4
Calculated formula	C44 H52 Cu2 F6 N4
SMILES	c1(c(cc(cc1C)C)C)N1C(=[Cu]=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N(CC1)c1c(cc(cc1C)C)C.[Cu](C(F)(F)F)C(F)(F)F
Title of publication	Structure of Bis(trifluoromethyl)cuprate and Its Role in Trifluoromethylation Reactions
Authors of publication	Dubinina, Galyna G.; Ogikubo, Junichi; Vicic, David A.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	23
Pages of publication	6233
a	12.23 ± 0.02 Å
b	8.46 ± 0.015 Å
c	23.49 ± 0.04 Å
α	90°
β	101.43 ± 0.02°
γ	90°
Cell volume	2382 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.2065
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178612 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23.	4072352.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072352.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072352.cif
44365	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072352 via cif-deposit CGI script.	4072352.cif