Crystallography Open Database

Information card for entry 4070790

Preview

Coordinates	4070790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H54 Ba N4 O2
Calculated formula	C34 H54 Ba N4 O2
SMILES	[O]1([Ba]23([N](=C4C=CC=CC=C4N2C(C)C)C(C)C)([O]2CCCC2)[N](=C2C=CC=CC=C2N3C(C)C)C(C)C)CCCC1
Title of publication	Aminotroponiminate Complexes of the Heavy Alkaline Earth and the Divalent Lanthanide Metals as Catalysts for the Hydroamination/Cyclization Reaction
Authors of publication	Datta, Simmi; Gamer, Michael T.; Roesky, Peter W.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1207
a	15.5788 ± 0.001 Å
b	11.1267 ± 0.0007 Å
c	19.8676 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3443.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178596 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/07.	4070790.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070790.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070790.cif
42703	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070788, 4070789, 4070790, 4070791, 4070792 via cif-deposit CGI script.	4070790.cif