Crystallography Open Database

Information card for entry 4029740

Preview

Coordinates	4029740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H53 N4 Na Zn
Calculated formula	C27 H53 N4 Na Zn
SMILES	[Na]12([N](CC[N]1(C)C)(C)C)[N](C)(C)c1c(cccc1)[Zn](C(C)(C)C)[N]12C(CCCC1(C)C)(C)C
Title of publication	Meta-metallation of N,N-dimethylaniline: Contrasting direct sodium-mediated zincation with indirect sodiation-dialkylzinc co-complexation.
Authors of publication	Armstrong, David R.; Balloch, Liam; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; O'Hara, Charles T; Robertson, Stuart D.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	1234 - 1248
a	16.1371 ± 0.0005 Å
b	17.2078 ± 0.0005 Å
c	21.6306 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6006.5 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0787
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029740.cif
120263	2014-07-14	cif/ Adding structures of 4029738, 4029739, 4029740 via cif-deposit CGI script.	4029740.cif