Crystallography Open Database

Information card for entry 1505482

Preview

Coordinates	1505482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H84 La Na3 O12
Calculated formula	C84 H84 La Na3 O12
SMILES	[La]123([O]([Na]4([O]5CCCC5)[O]5CCCC5)c5ccc6ccccc6c5c5c(ccc6c5cccc6)[O]1[Na]1([O]5CCCC5)[O]5CCCC5)([O]4c4ccc5ccccc5c4c4c(ccc5c4cccc5)[O]2[Na]2([O]4CCCC4)[O]4CCCC4)[O]1c1ccc4ccccc4c1c1c(ccc4c1cccc4)[O]32
Title of publication	Impact of Na- and K-C pi-interactions on the structure and binding of M3(sol)n(BINOLate)3Ln catalysts.
Authors of publication	Wooten, Alfred J.; Carroll, Patrick J.; Walsh, Patrick J.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	17
Pages of publication	3359 - 3362
a	15.2265 ± 0.001 Å
b	15.2265 ± 0.001 Å
c	18.1119 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	3636.6 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505482.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505482.cif
45658	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505482 via cif-deposit CGI script.	1505482.cif