Crystallography Open Database

Information card for entry 7115013

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Structure parameters

Common name	[Me2NN]Cu(styrene)
Formula	C29 H33 Cu N2
Calculated formula	C29 H33 Cu N2
SMILES	[Cu]12(N(c3c(cccc3C)C)C(=CC(=[N]1c1c(cccc1C)C)C)C)[CH](=[CH2]2)c1ccccc1
Title of publication	Dioxygen activation by a neutral β-diketiminato copper(i) ethylene complex
Authors of publication	Dai, Xuliang; Warren, Timothy H.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1998
a	17.4077 ± 0.0014 Å
b	15.3217 ± 0.0012 Å
c	18.5088 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4936.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1204
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115013.cif
180264	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115013.cif
118479	2014-06-30	cif/ Adding structures of 7115012, 7115013, 7115014 via cif-deposit CGI script.	7115013.cif