Crystallography Open Database

Information card for entry 4119959

4119958 << 4119959 >> 4119960

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Coordinates	4119959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{Cl2NN]Cu}2(NtBu)
Formula	C43 H47 Cl8 Cu2 N5
Calculated formula	C42.99 H47 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	13.908 ± 0.002 Å
b	11.0557 ± 0.0018 Å
c	30.962 ± 0.005 Å
α	90°
β	101.174 ± 0.002°
γ	90°
Cell volume	4670.6 ± 1.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	4119959.cif
171653	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4.	4119959.cif
104723	2014-03-11	cif/ Adding structures of 4119959 via cif-deposit CGI script.	4119959.cif