Crystallography Open Database

Information card for entry 4068300

Preview

Coordinates	4068300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H38 Ca N8
Calculated formula	C18 H38 Ca N8
SMILES	[Ca]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	17.6343 ± 0.0005 Å
b	8.5167 ± 0.0002 Å
c	15.6458 ± 0.0004 Å
α	90°
β	97.74 ± 0.001°
γ	90°
Cell volume	2328.37 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0418
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4068300.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068300.cif
39633	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068300 via cif-deposit CGI script.	4068300.cif