Crystallography Open Database

Information card for entry 4082064

4082063 << 4082064 >> 4082065

Preview

Coordinates	4082064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H74 Mg N2 O5
Calculated formula	C62 H64 Mg N2 O4
SMILES	[Mg]123([N](=Cc4c(O1)c(cc(c4)C)C14CC5CC(C1)CC(C4)C5)c1c(cccc1)c1c([O]2C)cccc1)[N](=Cc1c(O3)c(cc(c1)C)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)c1c(OC)cccc1
Title of publication	Highly Selective Olefin Trimerization Catalysis by a Borane-Activated Titanium Trimethyl Complex
Authors of publication	Sattler, Aaron; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	23
Pages of publication	6899
a	18.2734 ± 0.0009 Å
b	15.5301 ± 0.0008 Å
c	20.3199 ± 0.0011 Å
α	90°
β	92.139 ± 0.003°
γ	90°
Cell volume	5762.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178709 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20.	4082064.cif
91851	2013-12-13	cif/ Adding structures of 4082063, 4082064, 4082065 via cif-deposit CGI script.	4082064.cif