Crystallography Open Database

Information card for entry 4119961

4119960 << 4119961 >> 4119962

Preview

Coordinates	4119961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{Cl2NN]Cu}2(NC6H11)
Formula	C42.5 H43 Cl8 Cu2 N5
Calculated formula	C42.5 H43 Cl8 Cu2 N5
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	22.29 ± 0.002 Å
b	10.972 ± 0.001 Å
c	37.221 ± 0.004 Å
α	90°
β	94.222 ± 0.001°
γ	90°
Cell volume	9078.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119961.cif
104725	2014-03-11	cif/ Adding structures of 4119961 via cif-deposit CGI script.	4119961.cif