Crystallography Open Database

Information card for entry 4069573

Preview

Coordinates	4069573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 I P2 Pd
Calculated formula	C46 H37 I P2 Pd
SMILES	[Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc2ccccc12
Title of publication	Palladium-Catalyzed Intramolecular Reactions of (E)-2,2-Disubstituted 1-Alkenyldimethylalanes with Aryl Triflates
Authors of publication	Fillion, Eric; Trépanier, Vincent É.; Heikkinen, Jarkko J.; Remorova, Anna A.; Carson, Rebekah J.; Goll, Julie M.; Seed, Adam
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3518
a	11.9735 ± 0.0004 Å
b	29.1706 ± 0.001 Å
c	11.1652 ± 0.0004 Å
α	90°
β	101.228 ± 0.001°
γ	90°
Cell volume	3825.1 ± 0.2 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 1 K
Number of distinct elements	5
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	0.0278
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.367
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
178584 (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 4/06/95.	4069573.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069573.cif
40345	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069573 via cif-deposit CGI script.	4069573.cif