Crystallography Open Database

Information card for entry 7034078

Preview

Coordinates	7034078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H49 N4 Na Zn
Calculated formula	C21 H49 N4 Na Zn
SMILES	[Na]12([N](C)(C)CC[N]1(C)C)[N]1(C(CCCC1(C)C)(C)C)[Zn]([N]2(C)C)C(C)(C)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	15.4328 ± 0.0003 Å
b	18.1148 ± 0.0003 Å
c	18.7053 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5229.29 ± 0.16 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	0.0355
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	7034078.cif
134993	2015-04-06	cif/ Updating files of 7034078, 7034079, 7034080, 7034081 Original log message: Adding full bibliography for 7034078--7034081.cif.	7034078.cif
131969	2015-02-18	cif/ Adding structures of 7034078, 7034079, 7034080, 7034081 via cif-deposit CGI script.	7034078.cif