Crystallography Open Database

Information card for entry 4119960

4119959 << 4119960 >> 4119961

Preview

Coordinates	4119960.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[Cl2NN]Cu}2(NCH2CH2Ph)
Formula	C42 H35 Cl8 Cu2 N5
Calculated formula	C42 H35 Cl8 Cu2 N5
SMILES	[Cu]12(N(c3c(Cl)cccc3Cl)C(=CC(=[N]2c2c(Cl)cccc2Cl)C)C)[Cu]2(N(c3c(Cl)cccc3Cl)C(=CC(=[N]2c2c(Cl)cccc2Cl)C)C)N1CCc1ccccc1
Title of publication	Mechanistic Insights into C-H Amination via Dicopper Nitrenes
Authors of publication	Mae Joanne B. Aguila; Yosra M. Badiei; Timothy H. Warren
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9399 - 9406
a	11.953 ± 0.0013 Å
b	21.477 ± 0.002 Å
c	17.1024 ± 0.0018 Å
α	90°
β	105.269 ± 0.002°
γ	90°
Cell volume	4235.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0966
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119960.cif
104724	2014-03-11	cif/ Adding structures of 4119960 via cif-deposit CGI script.	4119960.cif