Crystallography Open Database

Information card for entry 4119963

4119962 << 4119963 >> 4119964

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Structure parameters

Common name	[Cl2NNCu](NHC6CH10)
Formula	C23 H24 Cl4 Cu N3
Calculated formula	C23 H24 Cl4 Cu N3
SMILES	[Cu]1(N(C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)c1c(Cl)cccc1Cl)[NH]=C1CCCCC1
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	24.85 ± 0.007 Å
b	31.445 ± 0.009 Å
c	12.115 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	9467 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119963.cif
178970	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.	4119963.cif
104728	2014-03-11	cif/ Adding structures of 4119963 via cif-deposit CGI script.	4119963.cif