Crystallography Open Database

Information card for entry 4074794

Preview

Coordinates	4074794.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 3
Formula	C36 H54 Mg N2 O
Calculated formula	C36 H54 Mg N2 O
SMILES	[Mg]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)CC=C
Title of publication	Ligand Transfer Reactions of Mixed-Metal Lanthanide/Magnesium Allyl Complexes with β-Diketimines: Synthesis, Structures, and Ring-Opening Polymerization Catalysis
Authors of publication	Sánchez-Barba, Luis F.; Hughes, David L.; Humphrey, Simon M.; Bochmann, Manfred
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	4
Pages of publication	1012
a	9.0247 ± 0.0003 Å
b	12.194 ± 0.0004 Å
c	15.9219 ± 0.0005 Å
α	86.9435 ± 0.0015°
β	78.178 ± 0.0015°
γ	89.2258 ± 0.0011°
Cell volume	1712.55 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178636 (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 4/07/47.	4074794.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074794.cif
48828	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074794, 4074795, 4074796 via cif-deposit CGI script.	4074794.cif