Crystallography Open Database

Information card for entry 4068302

Preview

Coordinates	4068302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H76 Ba2 N16
Calculated formula	C36 H76 Ba2 N16
SMILES	[Ba]12([N](N(C)C)=C(C=C(N1N(C)C)C)C)[N](N(C)C)=C(C=C(N2N(C)C)C)C
Title of publication	Volatility Enhancement in Calcium, Strontium, and Barium Complexes Containing β-Diketiminate Ligands with Dimethylamino Groups on the Ligand Core Nitrogen Atoms
Authors of publication	Sedai, Baburam; Heeg, Mary Jane; Winter, Charles H.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1032
a	9.8051 ± 0.0006 Å
b	10.7146 ± 0.0006 Å
c	12.7221 ± 0.0008 Å
α	72.444 ± 0.002°
β	69.361 ± 0.002°
γ	89.532 ± 0.002°
Cell volume	1185.28 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178573 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/83.	4068302.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068302.cif
39635	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068302 via cif-deposit CGI script.	4068302.cif