Crystallography Open Database

Information card for entry 4029738

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Structure parameters

Formula	C28 H52 N6 Na2
Calculated formula	C28 H52 N6 Na2
SMILES	[Na]123([c]45ccccc4[N](C)(C)[Na]45([c]52c(cccc5)[N]3(C)C)[N](CC[N]4(C)C)(C)C)[N](CC[N]1(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	8.806 ± 0.0009 Å
b	17.5089 ± 0.0012 Å
c	11.1635 ± 0.0011 Å
α	90°
β	111.693 ± 0.012°
γ	90°
Cell volume	1599.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.085
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029738.cif
178476	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.	4029738.cif
120263	2014-07-14	cif/ Adding structures of 4029738, 4029739, 4029740 via cif-deposit CGI script.	4029738.cif