Crystallography Open Database

Information card for entry 7034081

Preview

Coordinates	7034081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 Li N2 Zn
Calculated formula	C21 H39 Li N2 Zn
SMILES	[Zn]12([Li]([N]51C(CCCC5(C)C)(C)C)([N](C)(C)CCc1ccccc1)[CH3]2)C
Title of publication	Heterobimetallic metallation studies of N,N-dimethylphenylethylamine (DMPEA): benzylic C-H bond cleavage/dimethylamino capture or intact DMPEA complex.
Authors of publication	Kennedy, Alan R.; Mulvey, Robert E.; Ramsay, Donna L.; Robertson, Stuart D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	12
Pages of publication	5875 - 5887
a	10.3686 ± 0.0002 Å
b	9.9831 ± 0.0002 Å
c	21.6606 ± 0.0004 Å
α	90°
β	100.177 ± 0.002°
γ	90°
Cell volume	2206.83 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180046 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/40.	7034081.cif
134993	2015-04-06	cif/ Updating files of 7034078, 7034079, 7034080, 7034081 Original log message: Adding full bibliography for 7034078--7034081.cif.	7034081.cif
131969	2015-02-18	cif/ Adding structures of 7034078, 7034079, 7034080, 7034081 via cif-deposit CGI script.	7034081.cif