Crystallography Open Database

Information card for entry 7021212

Preview

Coordinates	7021212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H45 Cu N4 O2
Calculated formula	C34 H45 Cu N4 O2
SMILES	C1(N(C([O-])=C(C(=O)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)=[Cu]=C1N(C=CN1C)C
Title of publication	Anionic and zwitterionic copper(i) complexes incorporating an anionic N-heterocyclic carbene decorated with a malonate backbone: synthesis, structure and catalytic applications.
Authors of publication	César, Vincent; Barthes, Cécile; Farré, Yoann C; Cuisiat, Stéphane V; Vacher, Bernard Y.; Brousses, Rémy; Lugan, Noël; Lavigne, Guy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	20
Pages of publication	7373 - 7385
a	14.2368 ± 0.0006 Å
b	11.1026 ± 0.0005 Å
c	21.1498 ± 0.0007 Å
α	90°
β	89.998 ± 0.003°
γ	90°
Cell volume	3343.1 ± 0.2 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.0526
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179917 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/12.	7021212.cif
86139	2013-05-09	cif/ Adding structures of 7021206, 7021207, 7021208, 7021209, 7021210, 7021211, 7021212, 7021213, 7021214, 7021215 via cif-deposit CGI script.	7021212.cif